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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 | FSSF | 13709358 | Difluorodisulfane | ![]() |
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b | S2F2 | 16860994 | Thio-thionyl fluoride | ![]() |
composite | G3B3 | 0.0 a -4.6 b |
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CBS-Q | 0.0 a -3.0 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 260.2 b |
0.0 a 93.0 b |
0.0 a 14.2 b |
0.0 a 116.5 b |
0.0 a 29.2 b |
0.0 a 29.2 b |
0.0 a 42.7 b |
0.0 a 40.1 b |
0.0 a 40.1 b |
0.0 a 7.4 b |
0.0 a 42.8 b |
0.0 a 39.2 b |
0.0 a 18.0 b |
0.0 a 15.0 b |
0.0 a 41.4 b |
0.0 a 20.6 b |
0.0 a 16.0 b |
0.0 a 20.4 b |
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density functional | LSDA | 0.0 a 117.0 b |
0.0 a -29.3 b |
0.0 a -29.3 b |
0.0 a 22.3 b |
0.0 a -16.4 b |
0.0 a -16.4 b |
0.0 a 0.7 b |
0.0 a -8.4 b |
0.0 a -8.4 b |
0.0 a -18.9 b |
0.0 a -7.8 b |
0.0 a -8.2 b |
0.0 a 3.4 b |
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BLYP | 0.0 a 124.7 b |
0.0 a 36.7 b |
0.0 a -15.8 b |
0.0 a 30.7 b |
0.0 a -4.2 b |
0.0 a -4.2 b |
0.0 a 12.2 b |
0.0 a 1.8 b |
0.0 a 1.8 b |
0.0 a -6.6 b |
0.0 a 3.8 b |
0.0 a 3.3 b |
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B1B95 | 0.0 a 173.7 b |
0.0 a -16.0 b |
0.0 a 58.9 b |
0.0 a -1.9 b |
0.0 a -1.9 b |
0.0 a 13.5 b |
0.0 a 6.3 b |
0.0 a 6.3 b |
0.0 a -8.9 b |
0.0 a 6.5 b |
0.0 a 1.5 b |
0.0 a 15.2 b |
0.0 a 5.5 b |
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B3LYP | 0.0 a 166.8 b |
0.0 a 56.8 b |
0.0 a -12.8 b |
0.0 a 54.0 b |
0.0 a 0.7 b |
0.0 a 0.7 b |
0.0 a 17.0 b |
0.0 a 8.2 b |
0.0 a 8.2 b |
0.0 a -5.5 b |
0.0 a 16.9 b |
0.0 a 9.7 b |
0.0 a 5.1 b |
0.0 a 5.1 b |
0.0 a 18.9 b |
0.0 a 9.7 b |
0.0 a 6.9 b |
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B3LYPultrafine | 0.0 a 0.8 b |
0.0 a 9.6 b |
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B3PW91 | 0.0 a 163.4 b |
0.0 a 53.4 b |
0.0 a -16.0 b |
0.0 a 52.5 b |
0.0 a -1.8 b |
0.0 a -1.8 b |
0.0 a 13.7 b |
0.0 a 6.5 b |
0.0 a 6.5 b |
0.0 a -7.9 b |
0.0 a 6.3 b |
0.0 a 2.3 b |
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mPW1PW91 | 0.0 a 172.5 b |
0.0 a 57.2 b |
0.0 a -15.6 b |
0.0 a 57.5 b |
0.0 a -1.2 b |
0.0 a -1.2 b |
0.0 a 14.1 b |
0.0 a 7.1 b |
0.0 a 7.1 b |
0.0 a -8.3 b |
0.0 a 7.0 b |
0.0 a 1.9 b |
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M06-2X | 0.0 a -7.9 b |
0.0 a 4.6 b |
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PBEPBE | 0.0 a 119.4 b |
0.0 a 31.3 b |
0.0 a -21.0 b |
0.0 a 27.7 b |
0.0 a -9.0 b |
0.0 a -9.0 b |
0.0 a 7.2 b |
0.0 a -2.1 b |
0.0 a -2.1 b |
0.0 a -11.1 b |
0.0 a -1.1 b |
0.0 a -1.5 b |
0.0 a -7.6 b |
0.0 a -5.3 b |
0.0 a -0.5 b |
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PBE1PBE | 0.0 a -3.1 b |
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HSEh1PBE | 0.0 a 55.3 b |
0.0 a -2.9 b |
0.0 a 12.7 b |
0.0 a 0.7 b |
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TPSSh | 0.0 a -2.6 b |
0.0 a 13.0 b |
0.0 a -7.4 b |
0.0 a 2.6 b |
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wB97X-D | 0.0 a -12.6 b |
0.0 a 2.5 b |
0.0 a 17.9 b |
0.0 a 11.7 b |
0.0 a 18.3 b |
0.0 a 17.9 b |
0.0 a 4.4 b |
0.0 a 8.1 b |
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B97D3 | 0.0 a 36.5 b |
0.0 a -5.6 b |
0.0 a 9.6 b |
0.0 a 0.9 b |
0.0 a 1.8 b |
0.0 a 8.8 b |
0.0 a 0.6 b |
0.0 a 5.0 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 226.9 b |
0.0 a 76.1 b |
0.0 a -26.9 b |
0.0 a 62.5 b |
0.0 a -13.7 b |
0.0 a -13.7 b |
0.0 a -1.1 b |
0.0 a -7.3 b |
0.0 a -7.3 b |
0.0 a -33.8 b |
0.0 a -1.7 b |
0.0 a -9.9 b |
0.0 a -22.0 b |
0.0 a -7.6 b |
0.0 a -18.0 b |
|||||||
MP2=FULL | 0.0 a 226.7 b |
0.0 a 76.1 b |
0.0 a -27.5 b |
0.0 a 62.3 b |
0.0 a -14.9 b |
0.0 a -14.9 b |
0.0 a -2.0 b |
0.0 a -7.5 b |
0.0 a -7.5 b |
0.0 a -36.4 b |
0.0 a -10.5 b |
0.0 a -23.2 b |
0.0 a -8.7 b |
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MP3 | 0.0 a 9.5 b |
0.0 a 2.9 b |
0.0 a -7.4 b |
0.0 a -4.4 b |
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MP3=FULL | 0.0 a 8.3 b |
0.0 a 21.2 b |
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MP4 | 0.0 a 74.8 b |
0.0 a -7.2 b |
0.0 a -1.2 b |
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B2PLYP | 0.0 a -4.8 b |
0.0 a -4.1 b |
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Configuration interaction | CID | 0.0 a 89.8 b |
0.0 a -1.0 b |
0.0 a 97.2 b |
0.0 a 14.8 b |
0.0 a 24.4 b |
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CISD | 0.0 a 86.1 b |
0.0 a -1.8 b |
0.0 a 92.9 b |
0.0 a 13.9 b |
0.0 a 23.6 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 74.8 b |
0.0 a -5.2 b |
0.0 a 69.5 b |
0.0 a 7.6 b |
0.0 a 7.6 b |
0.0 a 22.1 b |
0.0 a 16.8 b |
0.0 a 15.6 b |
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QCISD(T) | 0.0 a 0.4 b |
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Coupled Cluster | CCD | 0.0 a 92.9 b |
0.0 a -3.0 b |
0.0 a 92.5 b |
0.0 a 11.5 b |
0.0 a 11.5 b |
0.0 a 24.9 b |
0.0 a 20.5 b |
0.0 a 17.6 b |
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CCSD | 0.0 a 9.5 b |
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CCSD(T) | 0.0 a 7.5 b |
0.0 a 9.1 b |
0.0 a -3.5 b |
0.0 a 11.3 b |
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CCSD(T)=FULL | 0.0 a -1.7 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(D+d)Z | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | 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 134.5 b |
0.0 a 46.5 b |
0.0 a 129.8 b |
0.0 a 42.1 b |
0.0 a 130.5 b |
0.0 a 131.3 b |
0.0 a 11.5 b |
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density functional | B3LYP | 0.0 a 59.8 b |
0.0 a 14.6 b |
0.0 a 57.6 b |
0.0 a 13.5 b |
0.0 a 64.7 b |
0.0 a 65.4 b |
0.0 a 2.3 b |
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PBEPBE | 0.0 a -2.8 b |
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Moller Plesset perturbation | MP2 | 0.0 a 57.8 b |
0.0 a -1.7 b |
0.0 a 51.8 b |
0.0 a -3.9 b |
0.0 a 72.1 b |
0.0 a 71.6 b |
0.0 a -25.9 b |