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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 | ClSSCl | 10025679 | Disulfur dichloride | 0.0 | ![]() |
b | SSCl2 | 60646380 | Thiothionyl chloride | ![]() |
composite | G3B3 | 0.0 a 49.2 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 279.3 b |
0.0 a 142.3 b |
0.0 a 117.3 b |
0.0 a 142.0 b |
0.0 a 121.9 b |
0.0 a 121.9 b |
0.0 a 122.0 b |
0.0 a 124.5 b |
0.0 a 124.5 b |
0.0 a 101.1 b |
0.0 a 97.4 b |
0.0 a 116.8 b |
0.0 a 115.9 b |
0.0 a 102.7 b |
0.0 a 107.0 b |
0.0 a 102.1 b |
0.0 a 92.9 b |
0.0 a 102.2 b |
density functional | BLYP | 0.0 a 86.4 b |
0.0 a 40.6 b |
0.0 a 39.2 b |
0.0 a 41.9 b |
0.0 a 43.4 b |
0.0 a 43.4 b |
0.0 a 42.8 b |
0.0 a 40.7 b |
0.0 a 40.8 b |
0.0 a 42.8 b |
0.0 a 41.7 b |
0.0 a 41.0 b |
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B1B95 | 0.0 a 101.3 b |
0.0 a 58.9 b |
0.0 a 79.3 b |
0.0 a 65.3 b |
0.0 a 67.9 b |
0.0 a 67.8 b |
0.0 a 69.6 b |
0.0 a 69.6 b |
0.0 a 60.5 b |
0.0 a 64.6 b |
0.0 a 59.8 b |
0.0 a 58.4 b |
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B3LYP | 0.0 a 126.5 b |
0.0 a 64.1 b |
0.0 a 55.5 b |
0.0 a 65.4 b |
0.0 a 60.5 b |
0.0 a 60.5 b |
0.0 a 60.1 b |
0.0 a 58.8 b |
0.0 a 58.8 b |
0.0 a 55.9 b |
0.0 a 57.7 b |
0.0 a 58.7 b |
0.0 a 55.5 b |
0.0 a 55.6 b |
0.0 a 55.3 b |
0.0 a 47.3 b |
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B3LYPultrafine | 0.0 a 60.4 b |
0.0 a 60.0 b |
0.0 a 55.4 b |
0.0 a 55.3 b |
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B3PW91 | 0.0 a 127.5 b |
0.0 a 64.4 b |
0.0 a 56.3 b |
0.0 a 66.9 b |
0.0 a 61.8 b |
0.0 a 61.8 b |
0.0 a 61.6 b |
0.0 a 61.3 b |
0.0 a 61.2 b |
0.0 a 59.3 b |
0.0 a 56.7 b |
0.0 a 55.9 b |
|||||||
mPW1PW91 | 0.0 a 138.2 b |
0.0 a 65.1 b |
0.0 a 54.9 b |
0.0 a 73.1 b |
0.0 a 60.1 b |
0.0 a 60.5 b |
0.0 a 60.2 b |
0.0 a 60.4 b |
0.0 a 65.5 b |
0.0 a 59.2 b |
0.0 a 57.5 b |
0.0 a 54.3 b |
0.0 a 58.8 b |
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M06-2X | 0.0 a 70.1 b |
0.0 a 76.5 b |
|||||||||||||||||
PBEPBE | 0.0 a 88.9 b |
0.0 a 41.5 b |
0.0 a 40.5 b |
0.0 a 43.4 b |
0.0 a 44.1 b |
0.0 a 44.1 b |
0.0 a 43.4 b |
||||||||||||
PBEPBEultrafine | 0.0 a 45.1 b |
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PBE1PBE | 0.0 a 65.0 b |
||||||||||||||||||
HSEh1PBE | 0.0 a 67.6 b |
0.0 a 63.5 b |
0.0 a 63.2 b |
0.0 a 57.7 b |
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TPSSh | 0.0 a 57.0 b |
0.0 a 56.8 b |
0.0 a 54.1 b |
0.0 a 53.9 b |
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wB97X-D | 0.0 a 72.9 b |
0.0 a 77.7 b |
0.0 a 77.3 b |
0.0 a 77.8 b |
0.0 a 74.0 b |
0.0 a -161.3 b |
0.0 a 68.1 b |
0.0 a 67.6 b |
|||||||||||
B97D3 | 0.0 a 39.6 b |
0.0 a 41.1 b |
0.0 a 40.7 b |
0.0 a 39.3 b |
0.0 a 37.3 b |
0.0 a 39.4 b |
0.0 a 39.4 b |
0.0 a 39.4 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 164.7 b |
0.0 a 69.1 b |
0.0 a 55.3 b |
0.0 a 62.3 b |
0.0 a 60.4 b |
0.0 a 60.4 b |
0.0 a 57.9 b |
0.0 a 57.9 b |
0.0 a 55.8 b |
0.0 a 54.4 b |
0.0 a 45.8 b |
0.0 a 39.4 b |
||||||
MP2=FULL | 0.0 a 68.9 b |
0.0 a 54.2 b |
0.0 a 61.8 b |
0.0 a 59.5 b |
0.0 a 59.5 b |
0.0 a 55.9 b |
0.0 a 57.6 b |
0.0 a 57.6 b |
0.0 a 53.7 b |
0.0 a 45.1 b |
0.0 a 38.1 b |
0.0 a -4.3 b |
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MP3 | 0.0 a 86.2 b |
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MP3=FULL | 0.0 a 85.6 b |
0.0 a 82.9 b |
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MP4 | 0.0 a 47.2 b |
0.0 a 57.3 b |
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B2PLYP | 0.0 a 58.8 b |
0.0 a 51.6 b |
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Configuration interaction | CID | 0.0 a 100.5 b |
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CISD | 0.0 a 99.1 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 75.4 b |
0.0 a 63.2 b |
0.0 a 79.7 b |
0.0 a 79.7 b |
0.0 a 76.9 b |
0.0 a 79.4 b |
0.0 a 79.4 b |
0.0 a 69.5 b |
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QCISD(T) | 0.0 a 65.8 b |
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Coupled Cluster | CCD | 0.0 a 104.5 b |
0.0 a 85.3 b |
0.0 a 99.1 b |
0.0 a 90.3 b |
0.0 a 90.3 b |
0.0 a 87.8 b |
0.0 a 90.7 b |
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CCSD | 0.0 a 85.0 b |
||||||||||||||||||
CCSD(T) | 0.0 a 68.5 b |
0.0 a 59.5 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 | 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 144.6 b |
0.0 a 119.2 b |
0.0 a 141.9 b |
0.0 a 116.1 b |
0.0 a 145.4 b |
0.0 a 147.0 b |
0.0 a 97.1 b |
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density functional | B3LYP | 0.0 a 68.2 b |
0.0 a 60.1 b |
0.0 a 65.8 b |
0.0 a 58.5 b |
0.0 a 66.8 b |
0.0 a 67.0 b |
0.0 a 52.6 b |
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PBEPBE | 0.0 a 41.5 b |
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Moller Plesset perturbation | MP2 | 0.0 a 70.2 b |
0.0 a 61.1 b |
0.0 a 61.3 b |
0.0 a 56.3 b |
0.0 a 75.0 b |
0.0 a 74.1 b |
0.0 a 41.3 b |