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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 | 62.3 | ![]() |
semi-empirical | PM3 | 193.2 b |
---|---|---|
MNDOd | 0.0 a | |
composite | G1 | 0.0 a 60.0 b |
G2MP2 | 0.0 a 56.1 b |
|
G2 | 0.0 a 58.2 b |
|
G3 | 0.0 a | |
G3B3 | 0.0 a 60.3 b |
|
G3MP2 | 0.0 a 57.4 b |
|
G4 | 0.0 a 61.0 b |
|
CBS-Q | 0.0 a | |
molecular mechanics | MM3 | 0.0 a |
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 79.5 b |
0.0 a 36.0 b |
0.0 a 36.0 b |
0.0 a 34.6 b |
0.0 a 50.5 b |
0.0 a 44.5 b |
0.0 a 38.6 b |
0.0 a 48.1 b |
0.0 a 44.1 b |
0.0 a 42.0 b |
0.0 a 41.5 b |
0.0 a 42.1 b |
0.0 a 45.1 b |
0.0 a 42.2 b |
0.0 a 41.7 b |
0.0 a 41.7 b |
0.0 a 41.7 b |
0.0 a 41.4 b |
0.0 a 42.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 41.8 b |
density functional | LSDA | 0.0 a 110.2 b |
0.0 a 65.9 b |
0.0 a 65.9 b |
0.0 a 66.2 b |
0.0 a 70.0 b |
0.0 a 65.1 b |
0.0 a 57.0 b |
0.0 a 65.5 b |
0.0 a 61.8 b |
0.0 a 58.2 b |
0.0 a | 0.0 a 63.7 b |
0.0 a 59.4 b |
0.0 a 57.7 b |
0.0 a | NC |
0.0 a | 0.0 a | |||||
BLYP | 0.0 a 104.6 b |
0.0 a 69.6 b |
0.0 a 69.6 b |
0.0 a 67.5 b |
0.0 a 72.8 b |
0.0 a 67.8 b |
0.0 a 59.3 b |
0.0 a 68.5 b |
0.0 a | 0.0 a 61.0 b |
0.0 a | 0.0 a | 0.0 a 65.4 b |
0.0 a 63.0 b |
0.0 a | 0.0 a | 0.0 a 63.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
B1B95 | 0.0 a 97.5 b |
0.0 a 54.3 b |
0.0 a 54.3 b |
0.0 a 53.6 b |
0.0 a 66.4 b |
0.0 a 51.3 b |
0.0 a 49.1 b |
0.0 a 57.1 b |
0.0 a 53.4 b |
0.0 a 51.0 b |
0.0 a | 0.0 a | 0.0 a 55.2 b |
0.0 a 56.6 b |
0.0 a | 0.0 a | 0.0 a 56.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
B3LYP | 0.0 a 100.3 b |
0.0 a 63.3 b |
0.0 a 63.3 b |
0.0 a 61.4 b |
0.0 a 68.3 b |
0.0 a 63.1 b |
0.0 a 55.3 b |
0.0 a 64.4 b |
0.0 a | 0.0 a 57.0 b |
0.0 a 57.4 b |
0.0 a 58.4 b |
0.0 a 61.5 b |
0.0 a 58.6 b |
0.0 a 57.9 b |
0.0 a 55.6 b |
0.0 a 57.5 b |
0.0 a 57.2 b |
0.0 a 58.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |
B3LYPultrafine | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 57.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||
B3PW91 | 0.0 a 103.5 b |
0.0 a 60.9 b |
0.0 a 60.9 b |
0.0 a 61.1 b |
0.0 a 67.4 b |
0.0 a 62.1 b |
0.0 a 55.8 b |
0.0 a 64.0 b |
0.0 a | 0.0 a 57.3 b |
0.0 a | 0.0 a | 0.0 a 61.3 b |
0.0 a 58.3 b |
0.0 a | 0.0 a 57.7 b |
0.0 a 58.3 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
mPW1PW91 | 0.0 a 102.4 b |
0.0 a 61.6 b |
0.0 a 59.4 b |
0.0 a 61.9 b |
0.0 a 68.6 b |
0.0 a 63.1 b |
0.0 a 56.7 b |
0.0 a 65.1 b |
0.0 a | 0.0 a 56.6 b |
0.0 a | 0.0 a | 0.0 a 62.5 b |
0.0 a 59.4 b |
0.0 a | 0.0 a | 0.0 a 57.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
M06-2X | 0.0 a | 0.0 a | 0.0 a 55.1 b |
0.0 a | 0.0 a 62.8 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 53.3 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 53.6 b |
0.0 a | 0.0 a 53.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
PBEPBE | 0.0 a 109.9 b |
0.0 a 68.3 b |
0.0 a 68.3 b |
0.0 a 68.4 b |
0.0 a 72.9 b |
0.0 a 67.7 b |
0.0 a 60.2 b |
0.0 a 68.7 b |
0.0 a | 0.0 a 62.4 b |
0.0 a | 0.0 a | 0.0 a 66.2 b |
0.0 a 62.8 b |
0.0 a 61.0 b |
0.0 a 61.4 b |
0.0 a 62.8 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
PBEPBEultrafine | 0.0 a | 0.0 a 72.9 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||
PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 67.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
HSEh1PBE | 0.0 a | 0.0 a 60.5 b |
0.0 a | 0.0 a | 0.0 a 67.5 b |
0.0 a | 0.0 a 55.3 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 57.8 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 69.6 b |
0.0 a | 0.0 a 58.6 b |
0.0 a | 0.0 a | 0.0 a 61.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 61.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
wB97X-D | 0.0 a | 0.0 a | 0.0 a 55.2 b |
0.0 a | 0.0 a 63.1 b |
0.0 a | 0.0 a 51.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 54.5 b |
0.0 a 55.5 b |
0.0 a 54.8 b |
0.0 a | 0.0 a | 0.0 a 54.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
B97D3 | 0.0 a | 0.0 a 62.8 b |
0.0 a | 0.0 a | 0.0 a 69.2 b |
0.0 a | 0.0 a 57.0 b |
0.0 a | 0.0 a 61.4 b |
0.0 a | 0.0 a 58.4 b |
0.0 a 59.7 b |
0.0 a | 0.0 a 59.5 b |
0.0 a | 0.0 a | 0.0 a 58.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 160.6 b |
0.0 a 92.2 b |
0.0 a 92.2 b |
0.0 a 96.6 b |
0.0 a 87.8 b |
0.0 a 83.9 b |
0.0 a 76.5 b |
0.0 a 83.5 b |
0.0 a 78.9 b |
0.0 a 77.1 b |
0.0 a | 0.0 a 79.8 b |
0.0 a 80.0 b |
0.0 a 75.4 b |
0.0 a | 0.0 a 74.9 b |
0.0 a 74.7 b |
0.0 a | 0.0 a 75.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a |
MP2=FULL | 0.0 a | 0.0 a 92.0 b |
0.0 a 92.0 b |
0.0 a 96.5 b |
0.0 a 88.1 b |
0.0 a 84.1 b |
0.0 a 76.6 b |
0.0 a 83.6 b |
0.0 a 79.0 b |
0.0 a 77.4 b |
0.0 a | 0.0 a | 0.0 a 80.2 b |
0.0 a 76.8 b |
0.0 a | 0.0 a 75.1 b |
0.0 a 76.0 b |
0.0 a | 0.0 a 76.8 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |
MP3 | 0.0 a 69.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
MP3=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a 70.0 b |
0.0 a | 0.0 a 58.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
MP4 | 0.0 a 70.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 65.7 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
MP4=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||
B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 75.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 64.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 64.6 b |
0.0 a | 0.0 a 63.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
Configuration interaction | CID | 0.0 a | 0.0 a 72.3 b |
0.0 a 72.3 b |
0.0 a 67.9 b |
0.0 a 63.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
CISD | 0.0 a | 0.0 a 69.0 b |
0.0 a 69.3 b |
0.0 a 67.8 b |
0.0 a | 0.0 a 63.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 73.7 b |
0.0 a 73.7 b |
0.0 a 74.9 b |
0.0 a 71.4 b |
0.0 a 67.9 b |
0.0 a 60.7 b |
0.0 a 66.5 b |
0.0 a 62.5 b |
0.0 a 61.3 b |
0.0 a | 0.0 a | 0.0 a 63.6 b |
0.0 a 60.2 b |
0.0 a | 0.0 a 59.8 b |
0.0 a 60.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
QCISD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||
QCISD(T)=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
QCISD(TQ) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
QCISD(TQ)=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
Coupled Cluster | CCD | 0.0 a 79.9 b |
0.0 a 79.9 b |
0.0 a 80.6 b |
0.0 a 72.6 b |
0.0 a 69.0 b |
0.0 a | 0.0 a 67.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 64.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
CCSD | 0.0 a | 0.0 a 72.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 62.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 60.5 b |
0.0 a | 0.0 a | 0.0 a 60.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
CCSD=FULL | 0.0 a 72.9 b |
0.0 a 62.7 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 62.5 b |
0.0 a | 0.0 a | 0.0 a 62.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||
CCSD(T) | 0.0 a | 0.0 a 74.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 62.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 62.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
CCSD(T)=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||
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 | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | 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 18.2 b |
0.0 a 36.6 b |
0.0 a 23.5 b |
0.0 a 44.9 b |
0.0 a 22.9 b |
0.0 a 22.9 b |
0.0 a 41.5 b |
||
density functional | BLYP | 0.0 a | ||||||||
B1B95 | 0.0 a 43.5 b |
0.0 a 52.3 b |
0.0 a | |||||||
B3LYP | 0.0 a 37.0 b |
0.0 a 48.8 b |
0.0 a 43.1 b |
0.0 a 56.9 b |
0.0 a 48.6 b |
0.0 a 48.8 b |
0.0 a 57.2 b |
|||
B3LYPultrafine | 0.0 a | |||||||||
B3PW91 | 0.0 a | |||||||||
mPW1PW91 | 0.0 a | |||||||||
M06-2X | 0.0 a | |||||||||
PBEPBE | 0.0 a 61.5 b |
|||||||||
PBEPBEultrafine | 0.0 a | |||||||||
PBE1PBE | 0.0 a | |||||||||
HSEh1PBE | 0.0 a | |||||||||
TPSSh | 0.0 a | |||||||||
wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
B97D3 | 0.0 a | |||||||||
Moller Plesset perturbation | MP2 | 0.0 a 74.3 b |
0.0 a 72.1 b |
0.0 a 82.2 b |
0.0 a 79.8 b |
0.0 a 84.5 b |
0.0 a 84.7 b |
0.0 a 75.2 b |
||
MP2=FULL | 0.0 a | |||||||||
MP3 | 0.0 a | |||||||||
MP3=FULL | 0.0 a | |||||||||
MP4 | 0.0 a | |||||||||
MP4=FULL | 0.0 a | |||||||||
B2PLYP | 0.0 a | |||||||||
B2PLYP=FULL | 0.0 a | |||||||||
Configuration interaction | CID | 0.0 a | ||||||||
CISD | 0.0 a | |||||||||
Quadratic configuration interaction | QCISD | 0.0 a | ||||||||
QCISD(T) | 0.0 a | |||||||||
QCISD(T)=FULL | 0.0 a | |||||||||
QCISD(TQ) | 0.0 a | |||||||||
QCISD(TQ)=FULL | 0.0 a | |||||||||
Coupled Cluster | CCD | 0.0 a | ||||||||
CCSD | 0.0 a | |||||||||
CCSD=FULL | 0.0 a | |||||||||
CCSD(T) | 0.0 a | |||||||||
CCSD(T)=FULL | 0.0 a |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | b |
b |
0.0 a 69.8 b |
|||
MP2FC// B3LYP/6-31G* | b |
b |
b |
0.0 a 73.3 b |
|||
MP2FC// MP2FC/6-31G* | 0.0 a 74.4 b |
0.0 a | 0.0 a 75.2 b |
b |
0.0 a 75.2 b |
||
MP4// HF/6-31G* | b |
b |
0.0 a 61.5 b |
||||
MP4// B3LYP/6-31G* | b |
b |
0.0 a 64.2 b |
||||
MP4// MP2/6-31G* | 0.0 a 59.6 b |
b |
0.0 a 65.7 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a | 0.0 a | NC |
0.0 a | 0.0 a | NC |
CCSD(T)// HF/6-31G* | b |
0.0 a 59.0 b |
|||||
CCSD// B3LYP/6-31G* | 0.0 a 59.5 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
CCSD(T)// B3LYP/6-31G* | b |
0.0 a | |||||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 61.3 b |
0.0 a 61.3 b |
|||||
CCSD// MP2FC/6-31G* | 0.0 a 58.9 b |
0.0 a | 0.0 a | 0.0 a 59.7 b |
0.0 a | ||
CCSD(T)// MP2FC/6-31G* | b |
0.0 a | 0.0 a | 0.0 a 61.0 b |
0.0 a |