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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 | HCN | 74908 | Hydrogen cyanide | 0.0 | ![]() |
b | HNC | 6914074 | hydrogen isocyanide | 61.6 | ![]() |
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(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 79.0 b |
0.0 a 35.6 b |
0.0 a 35.6 b |
0.0 a 34.1 b |
0.0 a 49.7 b |
0.0 a 43.6 b |
0.0 a 37.8 b |
0.0 a 47.3 b |
0.0 a 43.4 b |
0.0 a 41.3 b |
0.0 a 40.8 b |
0.0 a 41.4 b |
0.0 a 44.3 b |
0.0 a 41.4 b |
0.0 a 40.9 b |
0.0 a 40.8 b |
0.0 a 40.9 b |
0.0 a 40.6 b |
0.0 a 41.4 b |
0.0 a 41.0 b |
density functional | LSDA | 0.0 a 109.7 b |
0.0 a 65.4 b |
0.0 a 65.4 b |
0.0 a 65.8 b |
0.0 a 69.2 b |
0.0 a 64.3 b |
0.0 a 56.4 b |
0.0 a 64.6 b |
0.0 a 61.1 b |
0.0 a 57.6 b |
0.0 a 62.9 b |
0.0 a 58.7 b |
0.0 a 56.9 b |
|||||||
BLYP | 0.0 a 104.0 b |
0.0 a 68.9 b |
0.0 a 68.9 b |
0.0 a 67.0 b |
0.0 a 71.8 b |
0.0 a 66.9 b |
0.0 a 58.5 b |
0.0 a 67.4 b |
0.0 a 60.3 b |
0.0 a 64.4 b |
0.0 a 62.0 b |
0.0 a 62.0 b |
|||||||||
B1B95 | 0.0 a 96.9 b |
0.0 a 53.8 b |
0.0 a 53.8 b |
0.0 a 53.2 b |
0.0 a 65.6 b |
0.0 a 50.5 b |
0.0 a 48.3 b |
0.0 a 56.3 b |
0.0 a 52.6 b |
0.0 a 50.3 b |
0.0 a 54.4 b |
0.0 a 55.9 b |
0.0 a 55.9 b |
||||||||
B3LYP | 0.0 a 99.7 b |
0.0 a 62.7 b |
0.0 a 62.7 b |
0.0 a 60.9 b |
0.0 a 67.4 b |
0.0 a 62.2 b |
0.0 a 54.5 b |
0.0 a 63.4 b |
0.0 a 56.3 b |
0.0 a 56.6 b |
0.0 a 57.7 b |
0.0 a 60.5 b |
0.0 a 57.7 b |
0.0 a 57.1 b |
0.0 a 54.6 b |
0.0 a 56.6 b |
0.0 a 56.3 b |
0.0 a 57.7 b |
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B3LYPultrafine | 0.0 a 56.6 b |
||||||||||||||||||||
B3PW91 | 0.0 a 102.9 b |
0.0 a 60.3 b |
0.0 a 60.3 b |
0.0 a 60.6 b |
0.0 a 66.5 b |
0.0 a 61.2 b |
0.0 a 55.1 b |
0.0 a 63.1 b |
0.0 a 56.6 b |
0.0 a 60.5 b |
0.0 a 57.5 b |
0.0 a 56.9 b |
0.0 a 57.5 b |
||||||||
mPW1PW91 | 0.0 a 101.8 b |
0.0 a 61.1 b |
0.0 a 58.8 b |
0.0 a 61.5 b |
0.0 a 67.7 b |
0.0 a 62.3 b |
0.0 a 55.9 b |
0.0 a 64.3 b |
0.0 a 55.9 b |
0.0 a 61.7 b |
0.0 a 58.6 b |
0.0 a 56.6 b |
|||||||||
M06-2X | 0.0 a 54.7 b |
0.0 a 62.1 b |
0.0 a 52.8 b |
0.0 a 52.9 b |
0.0 a 52.3 b |
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PBEPBE | 0.0 a 109.3 b |
0.0 a 67.6 b |
0.0 a 67.7 b |
0.0 a 68.0 b |
0.0 a 72.0 b |
0.0 a 66.8 b |
0.0 a 59.4 b |
0.0 a 67.7 b |
0.0 a 61.7 b |
0.0 a 65.4 b |
0.0 a 62.0 b |
0.0 a 60.1 b |
0.0 a 60.6 b |
0.0 a 62.0 b |
|||||||
PBEPBEultrafine | 0.0 a 72.0 b |
||||||||||||||||||||
PBE1PBE | 0.0 a 66.2 b |
||||||||||||||||||||
HSEh1PBE | 0.0 a 59.9 b |
0.0 a 66.6 b |
0.0 a 54.6 b |
0.0 a 56.9 b |
|||||||||||||||||
TPSSh | 0.0 a 68.7 b |
0.0 a 57.8 b |
0.0 a 60.4 b |
0.0 a 60.4 b |
|||||||||||||||||
wB97X-D | 0.0 a 54.7 b |
0.0 a 62.2 b |
0.0 a 50.7 b |
0.0 a 55.3 b |
0.0 a 53.8 b |
0.0 a 54.7 b |
0.0 a 54.0 b |
0.0 a 53.4 b |
|||||||||||||
B97D3 | 0.0 a 62.1 b |
0.0 a 68.1 b |
0.0 a 56.1 b |
0.0 a 60.4 b |
0.0 a 57.5 b |
0.0 a 58.9 b |
0.0 a 58.5 b |
0.0 a 57.4 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(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 160.3 b |
0.0 a 91.6 b |
0.0 a 91.6 b |
0.0 a 96.1 b |
0.0 a 87.1 b |
0.0 a 83.2 b |
0.0 a 75.8 b |
0.0 a 82.8 b |
0.0 a 78.2 b |
0.0 a 76.5 b |
0.0 a 78.9 b |
0.0 a 79.3 b |
0.0 a 74.7 b |
0.0 a 74.1 b |
0.0 a 74.0 b |
0.0 a 74.7 b |
||||
MP2=FULL | 0.0 a 91.4 b |
0.0 a 91.4 b |
0.0 a 96.0 b |
0.0 a 87.5 b |
0.0 a 83.4 b |
0.0 a 76.0 b |
0.0 a 82.9 b |
0.0 a 78.4 b |
0.0 a 76.8 b |
0.0 a 79.4 b |
0.0 a 76.3 b |
0.0 a 74.2 b |
0.0 a 75.4 b |
0.0 a 76.3 b |
|||||||
MP3 | 0.0 a 69.0 b |
||||||||||||||||||||
MP3=FULL | 0.0 a 69.4 b |
0.0 a 57.8 b |
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MP4 | 0.0 a 69.3 b |
0.0 a 64.8 b |
|||||||||||||||||||
B2PLYP | 0.0 a 74.3 b |
0.0 a 63.7 b |
0.0 a 63.7 b |
0.0 a 62.7 b |
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Configuration interaction | CID | 0.0 a 71.8 b |
0.0 a 71.8 b |
0.0 a 67.2 b |
0.0 a 62.7 b |
||||||||||||||||
CISD | 0.0 a 68.4 b |
0.0 a 68.8 b |
0.0 a 67.1 b |
0.0 a 62.8 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(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 73.2 b |
0.0 a 73.2 b |
0.0 a 74.3 b |
0.0 a 70.7 b |
0.0 a 67.0 b |
0.0 a 59.9 b |
0.0 a 65.7 b |
0.0 a 61.7 b |
0.0 a 60.7 b |
0.0 a 62.7 b |
0.0 a 59.4 b |
0.0 a 59.0 b |
0.0 a 59.4 b |
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Coupled Cluster | CCD | 0.0 a 79.4 b |
0.0 a 79.4 b |
0.0 a 80.1 b |
0.0 a 72.0 b |
0.0 a 68.2 b |
0.0 a 66.7 b |
0.0 a 63.9 b |
|||||||||||||
CCSD | 0.0 a 71.7 b |
0.0 a 61.3 b |
0.0 a 59.8 b |
0.0 a 59.3 b |
|||||||||||||||||
CCSD=FULL | 0.0 a 72.2 b |
0.0 a 62.0 b |
0.0 a 61.9 b |
0.0 a 61.4 b |
|||||||||||||||||
CCSD(T) | 0.0 a 73.4 b |
0.0 a 61.5 b |
0.0 a 61.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 18.0 b |
0.0 a 36.2 b |
0.0 a 23.2 b |
0.0 a 44.3 b |
0.0 a 22.7 b |
0.0 a 22.6 b |
0.0 a 40.7 b |
||
density functional | B1B95 | 0.0 a 43.4 b |
0.0 a 52.0 b |
|||||||
B3LYP | 0.0 a 36.8 b |
0.0 a 48.4 b |
0.0 a 42.7 b |
0.0 a 56.2 b |
0.0 a 48.4 b |
0.0 a 48.7 b |
0.0 a 56.3 b |
|||
PBEPBE | 0.0 a 60.6 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 74.1 b |
0.0 a 71.9 b |
0.0 a 81.9 b |
0.0 a 79.3 b |
0.0 a 84.3 b |
0.0 a 84.5 b |
0.0 a 74.5 b |