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chemgraph-loop / precomputed

Commit History

  1. expand thermo to all 10 molecules (IR stays <=4-atom)

    rockyaaos
    Verified signature
    db6d713

  2. expand thermo to all 10 molecules (IR stays <=4-atom)

    rockyaaos
    Verified signature
    8696938

  3. expand thermo to all 10 molecules (IR stays <=4-atom)

    rockyaaos
    Verified signature
    c7a7ad4

  4. expand thermo to all 10 molecules (IR stays <=4-atom)

    rockyaaos
    Verified signature
    32dbc9a

  1. add formaldehyde + H2O2 IR/thermo (validated)

    rockyaaos
    Verified signature
    4a2a81e

  2. add formaldehyde + H2O2 IR/thermo (validated)

    rockyaaos
    Verified signature
    120f3f7

  3. add formaldehyde + H2O2 IR/thermo (validated)

    rockyaaos
    Verified signature
    6ca8e19

  4. add formaldehyde + H2O2 IR/thermo (validated)

    rockyaaos
    Verified signature
    80cac20

  5. drop methane IR (unstable numerics); spectra = water/ammonia/CO2

    rockyaaos
    Verified signature
    da87f23

  6. v2: precomputed heavy runs (water so far)

    rockyaaos
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    df36fe9