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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C3H6S | 287274 | Thietane | ![]() |
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b | C3H6S | 1072431 | Thiirane, methyl- | ![]() |
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c | CH3CSCH3 | 4756052 | Thioacetone | ![]() |
composite | G1 | NC NC |
---|---|---|
G2MP2 | NC NC |
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G3B3 | NC NC |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 55.9 b 88.2 c |
0.0 a -4.4 b -42.9 c |
0.0 a -1.2 b -44.8 c |
0.0 a -15.5 b -57.7 c |
0.0 a -14.5 b -40.9 c |
0.0 a -16.5 b -43.0 c |
0.0 a -43.9 c |
0.0 a -17.0 b -45.2 c |
0.0 a -18.4 b -45.9 c |
0.0 a -16.3 b -41.1 c |
0.0 a -17.6 b |
0.0 a -15.4 b -39.9 c |
0.0 a -20.2 b -47.7 c |
0.0 a -18.2 b -42.7 c |
0.0 a -17.2 b -45.2 c |
0.0 a -17.3 b -42.4 c |
0.0 a -17.3 b -42.5 c |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
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BLYP | 0.0 a 36.5 b 40.9 c |
0.0 a -6.6 b -44.2 c |
0.0 a -8.2 b -50.4 c |
0.0 a -19.0 b -59.5 c |
0.0 a -22.5 b -52.8 c |
0.0 a -23.4 b -53.7 c |
0.0 a -24.6 b -55.8 c |
0.0 a -24.1 b -57.1 c |
NC NC |
0.0 a -23.5 b -52.2 c |
0.0 a -23.2 b -52.9 c |
0.0 a -25.8 b -54.2 c |
0.0 a -23.1 b |
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B1B95 | 0.0 a 37.0 b 54.9 c |
0.0 a -6.8 b -28.6 c |
0.0 a -15.1 b -36.5 c |
0.0 a -20.9 b -26.7 c |
0.0 a -22.1 b -5.4 c |
0.0 a -23.0 b -28.1 c |
0.0 a -22.6 b -28.4 c |
0.0 a -23.9 b -29.2 c |
0.0 a -22.2 b -23.8 c |
0.0 a -23.3 b -28.6 c |
0.0 a -23.2 b -25.1 c |
0.0 a -21.7 b -26.7 c |
0.0 a -23.1 b -25.4 c |
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B3LYP | 0.0 a 41.7 b 55.4 c |
0.0 a -4.5 b -39.6 c |
0.0 a -5.9 b -44.1 c |
0.0 a -16.4 b -54.0 c |
0.0 a -20.4 b -44.9 c |
0.0 a -20.9 b -45.5 c |
0.0 a -22.1 b -47.3 c |
0.0 a -21.8 b -49.0 c |
0.0 a -23.0 b -49.5 c |
0.0 a -21.2 b -44.0 c |
0.0 a -23.4 b |
0.0 a -21.4 b -46.2 c |
0.0 a -21.6 b -45.9 c |
0.0 a -23.6 b -46.3 c |
0.0 a -21.2 b -45.2 c |
0.0 a -23.1 b -46.0 c |
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B3LYPultrafine | 0.0 a -19.7 b -44.2 c |
0.0 a -45.8 c |
0.0 a -23.1 b -46.0 c |
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B3PW91 | 0.0 a 41.0 b 62.3 c |
0.0 a -1.8 b -29.5 c |
0.0 a -4.6 b -32.0 c |
0.0 a -13.7 b -43.2 c |
0.0 a -19.1 b -31.4 c |
0.0 a -19.7 b -32.1 c |
0.0 a -20.6 b -33.3 c |
0.0 a -20.3 b -34.8 c |
0.0 a -21.5 b -35.5 c |
0.0 a -19.5 b -29.0 c |
0.0 a -20.7 b -33.2 c |
0.0 a -21.5 b -31.1 c |
0.0 a -19.4 b |
0.0 a -21.0 b |
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mPW1PW91 | 0.0 a 42.9 b 67.7 c |
0.0 a -0.6 b -30.9 c |
0.0 a -2.6 b -27.8 c |
0.0 a -12.5 b -40.2 c |
0.0 a -17.9 b -31.7 c |
0.0 a -18.7 b -32.6 c |
0.0 a -19.5 b -33.8 c |
0.0 a -19.2 b -35.2 c |
0.0 a -20.5 b -31.9 c |
0.0 a -18.4 b -25.1 c |
0.0 a -19.8 b -34.0 c |
0.0 a -20.4 b -31.5 c |
0.0 a -18.4 b -27.7 c |
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M06-2X | 0.0 a -12.1 b -30.3 c |
0.0 a -26.9 b -31.8 c |
0.0 a -27.8 b -29.0 c |
0.0 a -28.8 b -29.6 c |
0.0 a -28.7 b -30.0 c |
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PBEPBE | 0.0 a 36.4 b 53.0 c |
0.0 a -2.7 b -31.0 c |
0.0 a -5.7 b -33.6 c |
0.0 a -15.3 b -45.8 c |
0.0 a -20.7 b -34.8 c |
0.0 a -21.4 b -35.6 c |
0.0 a -22.4 b -37.2 c |
0.0 a -21.9 b -38.3 c |
0.0 a -23.5 b -39.4 c |
0.0 a -21.4 b -32.0 c |
0.0 a -23.0 b -33.7 c |
0.0 a -21.0 b -33.6 c |
0.0 a -23.0 b -33.9 c |
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PBEPBEultrafine | 0.0 a -20.7 b -34.8 c |
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PBE1PBE | 0.0 a -18.2 b -25.8 c |
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HSEh1PBE | 0.0 a -1.7 b -28.2 c |
0.0 a -19.4 b -28.7 c |
0.0 a -21.1 b |
0.0 a -22.0 b -28.3 c |
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TPSSh | 0.0 a -20.8 b -29.5 c |
0.0 a -22.3 b -31.3 c |
0.0 a -21.9 b -27.4 c |
0.0 a -23.1 b -28.8 c |
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wB97X-D | 0.0 a -1.6 b -30.2 c |
0.0 a -15.5 b |
0.0 a -17.2 b |
0.0 a -18.4 b |
0.0 a -16.0 b |
0.0 a -17.2 b |
0.0 a -17.7 b |
0.0 a -17.5 b -30.0 c |
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B97D3 | 0.0 a -4.4 b -43.8 c |
0.0 a -22.9 b -50.3 c |
0.0 a -24.5 b |
0.0 a -25.2 b -54.6 c |
0.0 a -26.8 b -52.0 c |
0.0 a -23.3 b -51.0 c |
0.0 a -26.2 b -50.8 c |
0.0 a -26.4 b -51.2 c |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 35.3 b 16.6 c |
0.0 a -13.8 b -57.1 c |
0.0 a -13.3 b -56.9 c |
0.0 a -23.9 b -68.8 c |
0.0 a -25.1 b -41.6 c |
0.0 a -25.6 b -41.2 c |
0.0 a -25.8 b -39.7 c |
0.0 a -25.6 b -36.7 c |
0.0 a -25.1 b -31.1 c |
0.0 a -25.6 b |
0.0 a -26.7 b -41.8 c |
0.0 a -26.7 b -32.0 c |
0.0 a -26.1 b -39.9 c |
0.0 a -25.9 b -30.9 c |
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MP2=FULL | 0.0 a -13.9 b -57.0 c |
0.0 a -25.6 b -41.8 c |
0.0 a -26.1 b -41.4 c |
0.0 a -28.2 b -44.2 c |
0.0 a -27.1 b -40.4 c |
0.0 a -26.0 b -36.5 c |
0.0 a -24.4 b -29.1 c |
0.0 a -27.1 b -42.1 c |
0.0 a -28.3 b -29.3 c |
0.0 a -25.0 b -26.5 c |
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MP3 | 0.0 a -19.2 b -35.5 c |
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MP3=FULL | 0.0 a -18.6 b -34.7 c |
0.0 a -19.8 b -35.9 c |
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MP4 | 0.0 a -47.8 c |
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B2PLYP | 0.0 a -20.9 b |
0.0 a -22.1 b |
0.0 a -23.9 b |
0.0 a -23.7 b |
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Configuration interaction | CID | 0.0 a -17.1 b -34.2 c |
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CISD | 0.0 a -35.8 c |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -6.1 b -52.0 c |
0.0 a -17.9 b -43.0 c |
0.0 a -41.7 c |
0.0 a -44.4 c |
0.0 a -42.8 c |
0.0 a -38.2 c |
0.0 a -16.8 b -33.5 c |
0.0 a -18.3 b -34.3 c |
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Coupled Cluster | CCD | 0.0 a -17.5 b -35.2 c |
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CCSD | 0.0 a -17.6 b -40.3 c |
0.0 a -16.6 b |
0.0 a -18.1 b -32.5 c |
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CCSD=FULL | 0.0 a -17.9 b -40.5 c |
0.0 a -15.6 b |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -8.4 b -54.9 c |
0.0 a -9.3 b -32.1 c |
0.0 a -9.8 b |
0.0 a -11.1 b -36.4 c |
0.0 a -7.2 b |
0.0 a -8.8 b |
0.0 a -16.8 b -42.3 c |
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density functional | B1B95 | 0.0 a -9.1 b |
0.0 a -14.1 b |
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B3LYP | 0.0 a -10.2 b -46.1 c |
0.0 a -14.2 b -34.9 c |
0.0 a -12.1 b -47.0 c |
0.0 a -16.1 b -39.1 c |
0.0 a -9.1 b |
0.0 a -9.4 b |
0.0 a -22.7 b -45.9 c |
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PBEPBE | 0.0 a -22.9 b -33.6 c |
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Moller Plesset perturbation | MP2 | 0.0 a -18.4 b -63.6 c |
0.0 a -22.0 b -32.6 c |
0.0 a -21.3 b |
0.0 a -24.2 b |
0.0 a -15.7 b |
0.0 a -19.8 b |
0.0 a -26.1 b -31.7 c |