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Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | Baseline | Zero-Shot | The M06-L density functional is designed to capture long-range dispersion interactions. | null | [] | [] | {'correctness': 1.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2647058823529412, 'rougeL_fmeasure': 0.2352941176470588, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0} | 3,541.71 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | TemplatePrompting | Template | The M06-L density functional, developed by Truhlar and coworkers [1], is a meta-GGA (Generalized Gradient Approximation) exchange-correlation functional designed to capture non-covalent interactions. Specifically, it aims to improve upon the description of dispersion forces, which are crucial in many chemical systems.
... | null | [] | [] | {'correctness': 2.0, 'correctness_secondary': 3.0, 'relevance': 4.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2006079027355623, 'rougeL_fmeasure': 0.1337386018237082, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baseline'... | 9,066.3 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | CoTPrompting | Chain-of-Thought | The M06-L density functional! A popular choice in computational chemistry, indeed.
To answer your question, let's break it down step by step:
1. **Understanding Density Functionals**: Density functionals (DFs) are a type of quantum mechanical method used to calculate the electronic structure and properties of molecul... | null | [] | [] | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.18227848101265823, 'rougeL_fmeasure': 0.13164556962025317, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baselin... | 9,808.62 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | BM25Retriever | Sparse | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,279.1 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | CrossEncoderReranker | Reranked | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,229.16 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | BM25RerankerRAG | HybridSparse | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,217.35 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | StandardRAG | Dense | Unfortunately, the text does not explicitly state what the M06-L density functional is designed to capture. However, based on the context and the fact that it was optimized along with M06-HF, we can infer that M06-L is likely a local density functional designed for main group thermochemistry, similar to other functiona... | subject to two constraints: cCαβ, 0 < 5 and cCσσ, 0 < 5. Because of these constraints the training function is only approximately minimized, but the functional is more physical than for an unconstrained optimization. All optimized parameters for M06 and M062X are listed in Table 2. 5 Acronyms The density functional lit... | ['subject to two constraints: cCαβ, 0 < 5 and cCσσ, 0 < 5. Because of these constraints the training function is only approximately minimized, but the functional is more physical than for an unconstrained optimization. All optimized parameters for M06 and M062X are listed in Table 2. 5 Acronyms The density functional l... | ['The M06 suite of density functionals for main group thermochemistry,.pdf', 'The M06 suite of density functionals for main group thermochemistry,.pdf', 'Exploring the Limit of Accuracy of the Global Hybrid.pdf', 'The M06 suite of density functionals for main group thermochemistry,.pdf', 'Quest for a universal density ... | {'correctness': 3.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2697674418604651, 'rougeL_fmeasure': 0.18604651162790697, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.8, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline... | 5,022.84 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | GraphRAG | Topological | The provided evidence does not contain information about what the M06-L density functional is designed to capture. However, it connects to "Barrier_Heights_(BH76)" and "Noncovalent_Interactions", which may be related to its capabilities. | --- GRAPH EVIDENCE (80 candidates) ---
CANDIDATE 1 [ID: M062X]
- TYPE: Functional
- CONNECTS TO: M06HF, M05-2X-D3(0), ωM05, MN12-L, M11, M08, M11L, M06
CANDIDATE 2 [ID: Noncovalent_Interactions]
- TYPE: nan
- CONNECTS TO: M06-2X, wB97X-D, CAM-B3LYP-D3, M06-L, TPSS, BLYP-D3(BJ), Dispersion_Correction, oB97X-V
... | ['--- GRAPH EVIDENCE (80 candidates) ---\n\nCANDIDATE 1 [ID: M062X]\n - TYPE: Functional\n - CONNECTS TO: M06HF, M05-2X-D3(0), ωM05, MN12-L, M11, M08, M11L, M06\n\nCANDIDATE 2 [ID: Noncovalent_Interactions]\n - TYPE: nan\n - CONNECTS TO: M06-2X, wB97X-D, CAM-B3LYP-D3, M06-L, TPSS, BLYP-D3(BJ), Dispersion_Correction... | ['Grimme2010', 'MardirossianHead-Gordon2017', 'ChaiHeadGordon2008', 'Grimme2006', 'ZhaoTruhlar2008', 'Becke1988', 'Baskerville2022', 'ZhaoTruhlar2008_M08', 'Goerigk2017', 'GoerigkGrimme2017', 'PeveratiTruhlar2011', 'Grimme2011', 'Yu2016', 'YuTruhlar2016', 'GoerigkGrimme2011', 'ZhaoTruhlar2006', 'Perdew1996', 'Mardiross... | {'correctness': 1.0, 'correctness_secondary': 2.0, 'relevance': 1.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2888888888888889, 'rougeL_fmeasure': 0.2444444444444445, 'gold_retrieval_recall_at_k': 0.5, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 0.5, 'cohens_d_vs_baseline'... | 2,353.11 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | GraphDeterministic | Topological | After analyzing the provided Graph Evidence, I found that Candidate 2 [ID: M06-L] has a TYPE of "Functional" and connects to other functionals such as D3, M05, VSXC, BLYP, BP86, BB95, G96LYP, and PBE.
The requested information cannot be found in the provided knowledge graph evidence regarding what the M06-L density fu... | --- GRAPH EVIDENCE (15 hubs found) ---
CANDIDATE 1 [ID: GMTKN55]
- TYPE: BenchmarkSet
- CONNECTS TO: GMTKN30, GMTKN24, Sys_GMTKN55_001, Sys_GMTKN55_002, Sys_GMTKN55_003, Sys_GMTKN55_004, Sys_GMTKN55_005, Sys_GMTKN55_006
CANDIDATE 2 [ID: M06-L]
- TYPE: Functional
- CONNECTS TO: D3, M05, VSXC, BLYP, BP86, BB95,... | ['--- GRAPH EVIDENCE (15 hubs found) ---\n\nCANDIDATE 1 [ID: GMTKN55]\n - TYPE: BenchmarkSet\n - CONNECTS TO: GMTKN30, GMTKN24, Sys_GMTKN55_001, Sys_GMTKN55_002, Sys_GMTKN55_003, Sys_GMTKN55_004, Sys_GMTKN55_005, Sys_GMTKN55_006\n\nCANDIDATE 2 [ID: M06-L]\n - TYPE: Functional\n - CONNECTS TO: D3, M05, VSXC, BLYP, B... | [] | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 2.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.31578947368421056, 'rougeL_fmeasure': 0.19298245614035087, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baselin... | 3,192.4 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | MultiAgent | Hybrid | The M06-L density functional is designed to capture noncovalent interactions. This can be seen from its connections in the graph evidence, where it connects to "Noncovalent_Interactions" and other related nodes.
Specifically, the connection between M06-L and Noncovalent_Interactions indicates that M06-L is intended f... | {'steps': ["Strategist plan: ['Non-covalent interactions', 'Hydrogen bonding', 'S66 dataset', 'MP2/6-31+G* benchmark']", 'Critic score: 1']} | [] | ['Grimme2010', 'Caldeweyher2019', 'The ABC of DFT', 'MardirossianHead-Gordon2017', 'Becke1993', 'ChaiHeadGordon2008', 'Grimme2006', 'ZhaoTruhlar2008', 'GoerigkGrimme2011 ', 'Chai2008', 'ZhaoTruhlar2008_M08', 'Goerigk2017', 'GoerigkGrimme2017', 'Jurecka2006', 'PeveratiTruhlar2011', 'RezacHobza2011', 'Grimme2011', 'Jureč... | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.33644859813084116, 'rougeL_fmeasure': 0.2616822429906542, 'gold_retrieval_recall_at_k': 0.5, 'gold_retrieval_precision_at_k': 0.2, 'gold_retrieval_mrr': 0.25, 'cohens_d_vs_baselin... | 9,332.48 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0 | MultiAgentBM25 | HybridAgent | The M06-L density functional is designed to capture noncovalent interactions. This can be seen from its connections in the graph evidence, where it connects to "Noncovalent_Interactions" and other related nodes.
Specifically, the connection between M06-L and Noncovalent_Interactions indicates that M06-L is intended f... | {'steps': ["Strategist plan: ['Non-covalent interactions', 'Hydrogen bonding', 'S66 dataset', 'MP2/6-31+G* benchmark']", 'Critic score: 1']} | [] | ['Grimme2010', 'Caldeweyher2019', 'The ABC of DFT', 'MardirossianHead-Gordon2017', 'Becke1993', 'ChaiHeadGordon2008', 'Grimme2006', 'ZhaoTruhlar2008', 'GoerigkGrimme2011 ', 'Chai2008', 'ZhaoTruhlar2008_M08', 'Goerigk2017', 'GoerigkGrimme2017', 'Jurecka2006', 'PeveratiTruhlar2011', 'RezacHobza2011', 'Grimme2011', 'Jureč... | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.33644859813084116, 'rougeL_fmeasure': 0.2616822429906542, 'gold_retrieval_recall_at_k': 0.5, 'gold_retrieval_precision_at_k': 0.2, 'gold_retrieval_mrr': 0.25, 'cohens_d_vs_baselin... | 9,297.12 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | Baseline | Zero-Shot | The M06-L density functional is designed to capture long-range dispersion interactions. | null | [] | [] | {'correctness': 1.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2647058823529412, 'rougeL_fmeasure': 0.2352941176470588, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0} | 528.23 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | TemplatePrompting | Template | The M06-L density functional, developed by Truhlar and coworkers [1], is a meta-GGA (Generalized Gradient Approximation) exchange-correlation functional designed to capture non-covalent interactions. Specifically, it aims to improve upon the description of dispersion forces, which are crucial in many chemical systems.
... | null | [] | [] | {'correctness': 2.0, 'correctness_secondary': 3.0, 'relevance': 4.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2006079027355623, 'rougeL_fmeasure': 0.1337386018237082, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baseline'... | 9,098.28 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | CoTPrompting | Chain-of-Thought | The M06-L density functional! A popular choice in computational chemistry, indeed.
To answer your question, let's break it down step by step:
1. **Understanding Density Functionals**: Density functionals (DFs) are a type of quantum mechanical method used to calculate the electronic structure and properties of molecul... | null | [] | [] | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.18227848101265823, 'rougeL_fmeasure': 0.13164556962025317, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baselin... | 9,858 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | BM25Retriever | Sparse | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,217.74 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | CrossEncoderReranker | Reranked | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,249.73 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | BM25RerankerRAG | HybridSparse | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,246.94 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | StandardRAG | Dense | Unfortunately, the text does not explicitly state what the M06-L density functional is designed to capture. However, based on the context and the fact that it was optimized along with M06-HF, we can infer that M06-L is likely a local density functional designed for main group thermochemistry, similar to other functiona... | subject to two constraints: cCαβ, 0 < 5 and cCσσ, 0 < 5. Because of these constraints the training function is only approximately minimized, but the functional is more physical than for an unconstrained optimization. All optimized parameters for M06 and M062X are listed in Table 2. 5 Acronyms The density functional lit... | ['subject to two constraints: cCαβ, 0 < 5 and cCσσ, 0 < 5. Because of these constraints the training function is only approximately minimized, but the functional is more physical than for an unconstrained optimization. All optimized parameters for M06 and M062X are listed in Table 2. 5 Acronyms The density functional l... | ['The M06 suite of density functionals for main group thermochemistry,.pdf', 'The M06 suite of density functionals for main group thermochemistry,.pdf', 'Exploring the Limit of Accuracy of the Global Hybrid.pdf', 'The M06 suite of density functionals for main group thermochemistry,.pdf', 'Quest for a universal density ... | {'correctness': 3.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2697674418604651, 'rougeL_fmeasure': 0.18604651162790697, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.8, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline... | 5,040.94 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | GraphRAG | Topological | The provided evidence does not contain information about what the M06-L density functional is designed to capture. However, it connects to "Barrier_Heights_(BH76)" and "Noncovalent_Interactions", which may be related to its capabilities. | --- GRAPH EVIDENCE (80 candidates) ---
CANDIDATE 1 [ID: M062X]
- TYPE: Functional
- CONNECTS TO: M06HF, M05-2X-D3(0), ωM05, MN12-L, M11, M08, M11L, M06
CANDIDATE 2 [ID: Noncovalent_Interactions]
- TYPE: nan
- CONNECTS TO: M06-2X, wB97X-D, CAM-B3LYP-D3, M06-L, TPSS, BLYP-D3(BJ), Dispersion_Correction, oB97X-V
... | ['--- GRAPH EVIDENCE (80 candidates) ---\n\nCANDIDATE 1 [ID: M062X]\n - TYPE: Functional\n - CONNECTS TO: M06HF, M05-2X-D3(0), ωM05, MN12-L, M11, M08, M11L, M06\n\nCANDIDATE 2 [ID: Noncovalent_Interactions]\n - TYPE: nan\n - CONNECTS TO: M06-2X, wB97X-D, CAM-B3LYP-D3, M06-L, TPSS, BLYP-D3(BJ), Dispersion_Correction... | ['Grimme2010', 'MardirossianHead-Gordon2017', 'ChaiHeadGordon2008', 'Grimme2006', 'ZhaoTruhlar2008', 'Becke1988', 'Baskerville2022', 'ZhaoTruhlar2008_M08', 'Goerigk2017', 'GoerigkGrimme2017', 'PeveratiTruhlar2011', 'Grimme2011', 'Yu2016', 'YuTruhlar2016', 'GoerigkGrimme2011', 'ZhaoTruhlar2006', 'Perdew1996', 'Mardiross... | {'correctness': 1.0, 'correctness_secondary': 2.0, 'relevance': 1.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2888888888888889, 'rougeL_fmeasure': 0.2444444444444445, 'gold_retrieval_recall_at_k': 0.5, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 0.5, 'cohens_d_vs_baseline'... | 2,291 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | GraphDeterministic | Topological | After analyzing the provided Graph Evidence, I found that Candidate 2 [ID: M06-L] has a TYPE of "Functional" and connects to other functionals such as D3, M05, VSXC, BLYP, BP86, BB95, G96LYP, and PBE.
The requested information cannot be found in the provided knowledge graph evidence regarding what the M06-L density fu... | --- GRAPH EVIDENCE (15 hubs found) ---
CANDIDATE 1 [ID: GMTKN55]
- TYPE: BenchmarkSet
- CONNECTS TO: GMTKN30, GMTKN24, Sys_GMTKN55_001, Sys_GMTKN55_002, Sys_GMTKN55_003, Sys_GMTKN55_004, Sys_GMTKN55_005, Sys_GMTKN55_006
CANDIDATE 2 [ID: M06-L]
- TYPE: Functional
- CONNECTS TO: D3, M05, VSXC, BLYP, BP86, BB95,... | ['--- GRAPH EVIDENCE (15 hubs found) ---\n\nCANDIDATE 1 [ID: GMTKN55]\n - TYPE: BenchmarkSet\n - CONNECTS TO: GMTKN30, GMTKN24, Sys_GMTKN55_001, Sys_GMTKN55_002, Sys_GMTKN55_003, Sys_GMTKN55_004, Sys_GMTKN55_005, Sys_GMTKN55_006\n\nCANDIDATE 2 [ID: M06-L]\n - TYPE: Functional\n - CONNECTS TO: D3, M05, VSXC, BLYP, B... | [] | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 2.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.31578947368421056, 'rougeL_fmeasure': 0.19298245614035087, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baselin... | 3,179.7 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | MultiAgent | Hybrid | The M06-L density functional is designed to capture noncovalent interactions. This can be seen from its connections in the graph evidence, where it connects to "Noncovalent_Interactions" and other related nodes.
Specifically, the connection between M06-L and Noncovalent_Interactions indicates that M06-L is intended f... | {'steps': ["Strategist plan: ['Non-covalent interactions', 'Hydrogen bonding', 'S66 dataset', 'MP2/6-31+G* benchmark']", 'Critic score: 1']} | [] | ['Grimme2010', 'Caldeweyher2019', 'The ABC of DFT', 'MardirossianHead-Gordon2017', 'Becke1993', 'ChaiHeadGordon2008', 'Grimme2006', 'ZhaoTruhlar2008', 'GoerigkGrimme2011 ', 'Chai2008', 'ZhaoTruhlar2008_M08', 'Goerigk2017', 'GoerigkGrimme2017', 'Jurecka2006', 'PeveratiTruhlar2011', 'RezacHobza2011', 'Grimme2011', 'Jureč... | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.33644859813084116, 'rougeL_fmeasure': 0.2616822429906542, 'gold_retrieval_recall_at_k': 0.5, 'gold_retrieval_precision_at_k': 0.2, 'gold_retrieval_mrr': 0.25, 'cohens_d_vs_baselin... | 9,333.51 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 0.5 | MultiAgentBM25 | HybridAgent | The M06-L density functional is designed to capture noncovalent interactions. This can be seen from its connections in the graph evidence, where it connects to "Noncovalent_Interactions" and other related nodes.
Specifically, the connection between M06-L and Noncovalent_Interactions indicates that M06-L is intended f... | {'steps': ["Strategist plan: ['Non-covalent interactions', 'Hydrogen bonding', 'S66 dataset', 'MP2/6-31+G* benchmark']", 'Critic score: 1']} | [] | ['Grimme2010', 'Caldeweyher2019', 'The ABC of DFT', 'MardirossianHead-Gordon2017', 'Becke1993', 'ChaiHeadGordon2008', 'Grimme2006', 'ZhaoTruhlar2008', 'GoerigkGrimme2011 ', 'Chai2008', 'ZhaoTruhlar2008_M08', 'Goerigk2017', 'GoerigkGrimme2017', 'Jurecka2006', 'PeveratiTruhlar2011', 'RezacHobza2011', 'Grimme2011', 'Jureč... | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.33644859813084116, 'rougeL_fmeasure': 0.2616822429906542, 'gold_retrieval_recall_at_k': 0.5, 'gold_retrieval_precision_at_k': 0.2, 'gold_retrieval_mrr': 0.25, 'cohens_d_vs_baselin... | 9,409.94 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | Baseline | Zero-Shot | The M06-L density functional is designed to capture long-range dispersion interactions. | null | [] | [] | {'correctness': 1.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2647058823529412, 'rougeL_fmeasure': 0.2352941176470588, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0} | 545.6 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | TemplatePrompting | Template | The M06-L density functional, developed by Truhlar and coworkers [1], is a meta-GGA (Generalized Gradient Approximation) exchange-correlation functional designed to capture non-covalent interactions. Specifically, it aims to improve upon the description of dispersion forces, which are crucial in many chemical systems.
... | null | [] | [] | {'correctness': 2.0, 'correctness_secondary': 3.0, 'relevance': 4.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2006079027355623, 'rougeL_fmeasure': 0.1337386018237082, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baseline'... | 9,092.14 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | CoTPrompting | Chain-of-Thought | The M06-L density functional! A popular choice in computational chemistry, indeed.
To answer your question, let's break it down step by step:
1. **Understanding Density Functionals**: Density functionals (DFs) are a type of quantum mechanical method used to calculate the electronic structure and properties of molecul... | null | [] | [] | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.18227848101265823, 'rougeL_fmeasure': 0.13164556962025317, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baselin... | 9,849.79 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | BM25Retriever | Sparse | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,235.71 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | CrossEncoderReranker | Reranked | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,239.74 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | BM25RerankerRAG | HybridSparse | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,227.39 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | StandardRAG | Dense | Unfortunately, the text does not explicitly state what the M06-L density functional is designed to capture. However, based on the context and the fact that it was optimized along with M06-HF, we can infer that M06-L is likely a local density functional designed for main group thermochemistry, similar to other functiona... | subject to two constraints: cCαβ, 0 < 5 and cCσσ, 0 < 5. Because of these constraints the training function is only approximately minimized, but the functional is more physical than for an unconstrained optimization. All optimized parameters for M06 and M062X are listed in Table 2. 5 Acronyms The density functional lit... | ['subject to two constraints: cCαβ, 0 < 5 and cCσσ, 0 < 5. Because of these constraints the training function is only approximately minimized, but the functional is more physical than for an unconstrained optimization. All optimized parameters for M06 and M062X are listed in Table 2. 5 Acronyms The density functional l... | ['The M06 suite of density functionals for main group thermochemistry,.pdf', 'The M06 suite of density functionals for main group thermochemistry,.pdf', 'Exploring the Limit of Accuracy of the Global Hybrid.pdf', 'The M06 suite of density functionals for main group thermochemistry,.pdf', 'Quest for a universal density ... | {'correctness': 3.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2697674418604651, 'rougeL_fmeasure': 0.18604651162790697, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.8, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline... | 5,057.95 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | GraphRAG | Topological | The provided evidence does not contain information about what the M06-L density functional is designed to capture. However, it connects to "Barrier_Heights_(BH76)" and "Noncovalent_Interactions", which may be related to its capabilities. | --- GRAPH EVIDENCE (80 candidates) ---
CANDIDATE 1 [ID: M062X]
- TYPE: Functional
- CONNECTS TO: M06HF, M05-2X-D3(0), ωM05, MN12-L, M11, M08, M11L, M06
CANDIDATE 2 [ID: Noncovalent_Interactions]
- TYPE: nan
- CONNECTS TO: M06-2X, wB97X-D, CAM-B3LYP-D3, M06-L, TPSS, BLYP-D3(BJ), Dispersion_Correction, oB97X-V
... | ['--- GRAPH EVIDENCE (80 candidates) ---\n\nCANDIDATE 1 [ID: M062X]\n - TYPE: Functional\n - CONNECTS TO: M06HF, M05-2X-D3(0), ωM05, MN12-L, M11, M08, M11L, M06\n\nCANDIDATE 2 [ID: Noncovalent_Interactions]\n - TYPE: nan\n - CONNECTS TO: M06-2X, wB97X-D, CAM-B3LYP-D3, M06-L, TPSS, BLYP-D3(BJ), Dispersion_Correction... | ['Grimme2010', 'MardirossianHead-Gordon2017', 'ChaiHeadGordon2008', 'Grimme2006', 'ZhaoTruhlar2008', 'Becke1988', 'Baskerville2022', 'ZhaoTruhlar2008_M08', 'Goerigk2017', 'GoerigkGrimme2017', 'PeveratiTruhlar2011', 'Grimme2011', 'Yu2016', 'YuTruhlar2016', 'GoerigkGrimme2011', 'ZhaoTruhlar2006', 'Perdew1996', 'Mardiross... | {'correctness': 1.0, 'correctness_secondary': 2.0, 'relevance': 1.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2888888888888889, 'rougeL_fmeasure': 0.2444444444444445, 'gold_retrieval_recall_at_k': 0.5, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 0.5, 'cohens_d_vs_baseline'... | 2,308.8 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | GraphDeterministic | Topological | After analyzing the provided Graph Evidence, I found that Candidate 2 [ID: M06-L] has a TYPE of "Functional" and connects to other functionals such as D3, M05, VSXC, BLYP, BP86, BB95, G96LYP, and PBE.
The requested information cannot be found in the provided knowledge graph evidence regarding what the M06-L density fu... | --- GRAPH EVIDENCE (15 hubs found) ---
CANDIDATE 1 [ID: GMTKN55]
- TYPE: BenchmarkSet
- CONNECTS TO: GMTKN30, GMTKN24, Sys_GMTKN55_001, Sys_GMTKN55_002, Sys_GMTKN55_003, Sys_GMTKN55_004, Sys_GMTKN55_005, Sys_GMTKN55_006
CANDIDATE 2 [ID: M06-L]
- TYPE: Functional
- CONNECTS TO: D3, M05, VSXC, BLYP, BP86, BB95,... | ['--- GRAPH EVIDENCE (15 hubs found) ---\n\nCANDIDATE 1 [ID: GMTKN55]\n - TYPE: BenchmarkSet\n - CONNECTS TO: GMTKN30, GMTKN24, Sys_GMTKN55_001, Sys_GMTKN55_002, Sys_GMTKN55_003, Sys_GMTKN55_004, Sys_GMTKN55_005, Sys_GMTKN55_006\n\nCANDIDATE 2 [ID: M06-L]\n - TYPE: Functional\n - CONNECTS TO: D3, M05, VSXC, BLYP, B... | [] | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 2.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.31578947368421056, 'rougeL_fmeasure': 0.19298245614035087, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baselin... | 3,181.72 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | MultiAgent | Hybrid | The M06-L density functional is designed to capture noncovalent interactions. This can be seen from its connections in the graph evidence, where it connects to "Noncovalent_Interactions" and other related nodes.
Specifically, the connection between M06-L and Noncovalent_Interactions indicates that M06-L is intended f... | {'steps': ["Strategist plan: ['Non-covalent interactions', 'Hydrogen bonding', 'S66 dataset', 'MP2/6-31+G* benchmark']", 'Critic score: 1']} | [] | ['Grimme2010', 'Caldeweyher2019', 'The ABC of DFT', 'MardirossianHead-Gordon2017', 'Becke1993', 'ChaiHeadGordon2008', 'Grimme2006', 'ZhaoTruhlar2008', 'GoerigkGrimme2011 ', 'Chai2008', 'ZhaoTruhlar2008_M08', 'Goerigk2017', 'GoerigkGrimme2017', 'Jurecka2006', 'PeveratiTruhlar2011', 'RezacHobza2011', 'Grimme2011', 'Jureč... | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.33644859813084116, 'rougeL_fmeasure': 0.2616822429906542, 'gold_retrieval_recall_at_k': 0.5, 'gold_retrieval_precision_at_k': 0.2, 'gold_retrieval_mrr': 0.25, 'cohens_d_vs_baselin... | 9,307.07 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 1 | MultiAgentBM25 | HybridAgent | The M06-L density functional is designed to capture noncovalent interactions. This can be seen from its connections in the graph evidence, where it connects to "Noncovalent_Interactions" and other related nodes.
Specifically, the connection between M06-L and Noncovalent_Interactions indicates that M06-L is intended f... | {'steps': ["Strategist plan: ['Non-covalent interactions', 'Hydrogen bonding', 'S66 dataset', 'MP2/6-31+G* benchmark']", 'Critic score: 1']} | [] | ['Grimme2010', 'Caldeweyher2019', 'The ABC of DFT', 'MardirossianHead-Gordon2017', 'Becke1993', 'ChaiHeadGordon2008', 'Grimme2006', 'ZhaoTruhlar2008', 'GoerigkGrimme2011 ', 'Chai2008', 'ZhaoTruhlar2008_M08', 'Goerigk2017', 'GoerigkGrimme2017', 'Jurecka2006', 'PeveratiTruhlar2011', 'RezacHobza2011', 'Grimme2011', 'Jureč... | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.33644859813084116, 'rougeL_fmeasure': 0.2616822429906542, 'gold_retrieval_recall_at_k': 0.5, 'gold_retrieval_precision_at_k': 0.2, 'gold_retrieval_mrr': 0.25, 'cohens_d_vs_baselin... | 9,269.83 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 2 | Baseline | Zero-Shot | The M06-L density functional is designed to capture long-range dispersion interactions. | null | [] | [] | {'correctness': 1.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2647058823529412, 'rougeL_fmeasure': 0.2352941176470588, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0} | 532.6 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 2 | TemplatePrompting | Template | The M06-L density functional, developed by Truhlar and coworkers [1], is a meta-GGA (Generalized Gradient Approximation) exchange-correlation functional designed to capture non-covalent interactions. Specifically, it aims to improve upon the description of dispersion forces, which are crucial in many chemical systems.
... | null | [] | [] | {'correctness': 2.0, 'correctness_secondary': 3.0, 'relevance': 4.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.2006079027355623, 'rougeL_fmeasure': 0.1337386018237082, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baseline'... | 9,092.38 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 2 | CoTPrompting | Chain-of-Thought | The M06-L density functional! A popular choice in computational chemistry, indeed.
To answer your question, let's break it down step by step:
1. **Understanding Density Functionals**: Density functionals (DFs) are a type of quantum mechanical method used to calculate the electronic structure and properties of molecul... | null | [] | [] | {'correctness': 2.0, 'correctness_secondary': 2.0, 'relevance': 3.0, 'groundedness': 0.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.18227848101265823, 'rougeL_fmeasure': 0.13164556962025317, 'gold_retrieval_recall_at_k': 0.0, 'gold_retrieval_precision_at_k': 0.0, 'gold_retrieval_mrr': 0.0, 'cohens_d_vs_baselin... | 9,834.51 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 2 | BM25Retriever | Sparse | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,246.03 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 2 | CrossEncoderReranker | Reranked | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,266.73 | 0.855601 |
Q1.1v0 | What is the M06-L density functional designed to capture? | The M06-L functional is a new local density functional designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density. It is parametrized to satisfy the uniform-electron-gas limit and perform well for both main-group chemistry and... | ['A new local density functional for main-group thermochemistry transition.pdf', 'The M06 suite of density functionals for main group thermochemistry.pdf'] | llama3.1:8b | qwen2.5:14b | 2 | BM25RerankerRAG | HybridSparse | The M06-L density functional is designed to capture the main dependence of the exchange-correlation energy on:
1. Local spin density
2. Spin density gradient
3. Spin kinetic energy density | online 15 November 2006 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density... | ['online 15 November 2006\x02 We present a new local density functional, called M06-L, for main-group and transition element thermochemistry, thermochemical kinetics, and noncovalent interactions. The functional is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin de... | ['MN12-L A new local functional for main-group thermochemistry and ground-state and excited-state properties of complex systems..pdf', 'A new local density functional for main-group thermochemistry, transition.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf', 'The ABC of DFT.pdf'] | {'correctness': 4.0, 'correctness_secondary': 4.0, 'relevance': 4.0, 'groundedness': 1.0, 'judge_model': 'qwen2.5:14b', 'rouge1_fmeasure': 0.6511627906976745, 'rougeL_fmeasure': 0.627906976744186, 'gold_retrieval_recall_at_k': 1.0, 'gold_retrieval_precision_at_k': 0.4, 'gold_retrieval_mrr': 1.0, 'cohens_d_vs_baseline':... | 1,280.79 | 0.855601 |
End of preview. Expand in Data Studio
Auto-KGR: DFT knowledge graph, Q-120 and experiment results
Data from "Auto-KGR: An Autonomous Knowledge-Graph-Driven Reasoning Framework for Scientific Meta-Engineering in Quantum Chemistry" (Hastika Cheddy, 2026, MSc dissertation).
| File | Content |
|---|---|
| dft_kg_nodes.csv | Knowledge-graph nodes (19,726): node_id, label, rung, class, family, unit, value, source |
| dft_kg_relationships.csv | Knowledge-graph relationships (100,442): paper_id, source_id, target_id, relationship_type, condition |
| _DFT-QA-120.csv | Q-120 challenge set (120 questions): Question number, Question, Ground truth, Gold Standard Document |
| full_experiment_metrics.csv | Judge scores and retrieval metrics, one row per run (6,600 runs) |
| full_results_raw.json | Raw generated answers for the same runs |
Code, parameters and reproduction instructions: https://github.com/hastikacheddy/dft-research-studio Archived release: https://doi.org/10.5281/zenodo.23339006
Licence
CC BY 4.0, excluding text reproduced from the source publications, which remains under the copyright of the original publishers.
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