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chemgraph-loop / precomputed

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History: 10 commits

rockyaaos's picture

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

db6d713 verified about 12 hours ago

acetic_acid__thermo.json

2.38 kB
expand thermo to all 10 molecules (IR stays <=4-atom) about 12 hours ago
ammonia__ir.json

3.28 kB
v2: precomputed heavy runs (water so far) about 14 hours ago
ammonia__thermo.json

2.13 kB
v2: precomputed heavy runs (water so far) about 14 hours ago
benzene__thermo.json

2.77 kB
expand thermo to all 10 molecules (IR stays <=4-atom) about 12 hours ago
carbon_dioxide__ir.json

2.94 kB
v2: precomputed heavy runs (water so far) about 14 hours ago
carbon_dioxide__thermo.json

2.09 kB
v2: precomputed heavy runs (water so far) about 14 hours ago
ethanol__thermo.json

2.44 kB
expand thermo to all 10 molecules (IR stays <=4-atom) about 12 hours ago
formaldehyde__ir.json

3.26 kB
add formaldehyde + H2O2 IR/thermo (validated) about 13 hours ago
formaldehyde__thermo.json

1.98 kB
add formaldehyde + H2O2 IR/thermo (validated) about 13 hours ago
hydrogen_peroxide__ir.json

3.27 kB
add formaldehyde + H2O2 IR/thermo (validated) about 13 hours ago
hydrogen_peroxide__thermo.json

2.01 kB
add formaldehyde + H2O2 IR/thermo (validated) about 13 hours ago
methane__thermo.json

2.23 kB
v2: precomputed heavy runs (water so far) about 14 hours ago
methanol__thermo.json

2.14 kB
expand thermo to all 10 molecules (IR stays <=4-atom) about 12 hours ago
water__ir.json

2.73 kB
v2: precomputed heavy runs (water so far) about 14 hours ago
water__thermo.json

2.02 kB
v2: precomputed heavy runs (water so far) about 14 hours ago