![]() |
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 | HCO+ | 2597446 | Formyl cation | ![]() |
|
b | COH+ | 71080927 | Carbon Monoxide, protonated | ![]() |
composite | CBS-Q | 0.0 a 143.1 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 74.5 b |
0.0 a 76.9 b |
0.0 a 76.9 b |
0.0 a 82.5 b |
0.0 a 124.2 b |
0.0 a 134.6 b |
0.0 a 125.9 b |
0.0 a 121.3 b |
0.0 a 123.3 b |
|||||||||
density functional | LSDA | 0.0 a 137.8 b |
0.0 a 144.3 b |
0.0 a 144.3 b |
0.0 a 149.7 b |
0.0 a 161.6 b |
0.0 a 151.7 b |
0.0 a 150.7 b |
0.0 a 171.4 b |
0.0 a 163.8 b |
0.0 a 154.8 b |
0.0 a 162.2 b |
0.0 a 161.2 b |
0.0 a 160.2 b |
0.0 a 161.1 b |
||||
BLYP | 0.0 a 124.2 b |
0.0 a 144.9 b |
0.0 a 144.9 b |
0.0 a 146.9 b |
0.0 a 160.7 b |
0.0 a 150.6 b |
0.0 a 148.7 b |
0.0 a 168.6 b |
0.0 a 161.5 b |
0.0 a 152.8 b |
0.0 a 160.7 b |
0.0 a 158.9 b |
0.0 a 159.2 b |
0.0 a 155.5 b |
0.0 a 159.1 b |
||||
B1B95 | 0.0 a 115.3 b |
0.0 a 127.3 b |
0.0 a 127.3 b |
0.0 a 133.7 b |
0.0 a 152.4 b |
0.0 a 152.4 b |
0.0 a 140.9 b |
0.0 a 161.4 b |
0.0 a 153.4 b |
0.0 a 146.0 b |
0.0 a 152.0 b |
0.0 a 153.3 b |
0.0 a 150.6 b |
0.0 a 150.9 b |
0.0 a 150.4 b |
||||
B3LYP | 0.0 a 116.5 b |
0.0 a 134.0 b |
0.0 a 134.0 b |
0.0 a 136.6 b |
0.0 a 154.6 b |
0.0 a 143.8 b |
0.0 a 142.6 b |
0.0 a 163.5 b |
0.0 a 155.9 b |
0.0 a 147.7 b |
0.0 a 154.8 b |
0.0 a 154.2 b |
0.0 a 153.3 b |
0.0 a 153.4 b |
0.0 a 151.1 b |
0.0 a 153.1 b |
0.0 a 153.2 b |
||
B3LYPultrafine | 0.0 a 134.0 b |
0.0 a 154.6 b |
0.0 a 143.8 b |
0.0 a 142.6 b |
0.0 a 163.5 b |
0.0 a 154.8 b |
0.0 a 154.2 b |
0.0 a 153.4 b |
0.0 a 151.1 b |
0.0 a 153.2 b |
|||||||||
B3PW91 | 0.0 a 123.1 b |
0.0 a 133.2 b |
0.0 a 133.2 b |
0.0 a 139.1 b |
0.0 a 157.6 b |
0.0 a 146.5 b |
0.0 a 146.1 b |
0.0 a 166.9 b |
0.0 a 159.1 b |
0.0 a 151.5 b |
0.0 a 157.3 b |
0.0 a 158.6 b |
0.0 a 156.5 b |
0.0 a 156.3 b |
0.0 a 156.0 b |
||||
mPW1PW91 | 0.0 a 121.0 b |
0.0 a 130.7 b |
0.0 a 130.7 b |
0.0 a 136.8 b |
0.0 a 156.5 b |
0.0 a 145.1 b |
0.0 a 144.6 b |
0.0 a 165.7 b |
0.0 a 157.5 b |
0.0 a 150.6 b |
0.0 a 155.4 b |
0.0 a 157.5 b |
0.0 a 154.7 b |
0.0 a 155.1 b |
0.0 a 154.2 b |
||||
M06-2X | 0.0 a 104.7 b |
0.0 a 111.9 b |
0.0 a 111.9 b |
0.0 a 120.1 b |
0.0 a 141.6 b |
0.0 a 131.2 b |
0.0 a 130.6 b |
0.0 a 150.3 b |
0.0 a 142.7 b |
0.0 a 137.4 b |
0.0 a 140.5 b |
0.0 a 144.3 b |
0.0 a 140.2 b |
0.0 a 142.7 b |
0.0 a 139.9 b |
||||
PBEPBE | 0.0 a 135.0 b |
0.0 a 146.1 b |
0.0 a 146.1 b |
0.0 a 151.6 b |
0.0 a 165.8 b |
0.0 a 155.3 b |
0.0 a 154.0 b |
0.0 a 173.4 b |
0.0 a 165.7 b |
0.0 a 158.2 b |
0.0 a 164.4 b |
0.0 a 165.0 b |
0.0 a 163.0 b |
0.0 a 162.3 b |
0.0 a 162.7 b |
||||
PBEPBEultrafine | 0.0 a 146.1 b |
0.0 a 165.8 b |
0.0 a 155.3 b |
0.0 a 154.0 b |
0.0 a 173.4 b |
0.0 a 164.4 b |
0.0 a 165.0 b |
0.0 a 163.1 b |
0.0 a 162.4 b |
0.0 a 162.7 b |
|||||||||
PBE1PBE | 0.0 a 124.0 b |
0.0 a 131.3 b |
0.0 a 131.3 b |
0.0 a 137.6 b |
0.0 a 157.4 b |
0.0 a 157.4 b |
0.0 a 145.5 b |
0.0 a 166.2 b |
0.0 a 158.1 b |
0.0 a 151.0 b |
0.0 a 156.2 b |
0.0 a 158.2 b |
0.0 a 154.9 b |
0.0 a 155.8 b |
0.0 a 154.6 b |
||||
HSEh1PBE | 0.0 a 123.3 b |
0.0 a 132.0 b |
0.0 a 132.0 b |
0.0 a 137.9 b |
0.0 a 157.7 b |
0.0 a 146.4 b |
0.0 a 145.9 b |
0.0 a 166.6 b |
0.0 a 158.6 b |
0.0 a 151.3 b |
0.0 a 156.8 b |
0.0 a 158.5 b |
0.0 a 155.6 b |
0.0 a 156.0 b |
0.0 a 155.2 b |
||||
TPSSh | 0.0 a 126.7 b |
0.0 a 133.9 b |
0.0 a 133.9 b |
0.0 a 142.1 b |
0.0 a 160.8 b |
0.0 a 150.0 b |
0.0 a 149.6 b |
0.0 a 170.6 b |
0.0 a 162.6 b |
0.0 a 156.2 b |
0.0 a 160.1 b |
0.0 a 162.9 b |
0.0 a 159.2 b |
0.0 a 159.4 b |
0.0 a 160.5 b |
0.0 a 158.7 b |
0.0 a 159.5 b |
||
wB97X-D | 0.0 a 114.7 b |
0.0 a 127.3 b |
0.0 a 127.3 b |
0.0 a 132.9 b |
0.0 a 152.6 b |
0.0 a 141.4 b |
0.0 a 141.2 b |
0.0 a 162.9 b |
0.0 a 154.8 b |
0.0 a 146.6 b |
0.0 a 153.2 b |
0.0 a 154.2 b |
0.0 a 153.4 b |
0.0 a 152.5 b |
0.0 a 152.3 b |
0.0 a 152.9 b |
0.0 a 152.4 b |
||
B97D3 | 0.0 a 157.2 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 216.0 b |
0.0 a 183.3 b |
0.0 a 183.3 b |
0.0 a 193.5 b |
0.0 a 188.9 b |
0.0 a 180.0 b |
0.0 a 180.3 b |
0.0 a 200.6 b |
0.0 a 191.5 b |
0.0 a 186.3 b |
0.0 a 192.1 b |
0.0 a 191.2 b |
0.0 a 186.2 b |
0.0 a 186.0 b |
0.0 a 189.2 b |
0.0 a 185.9 b |
0.0 a 185.8 b |
|
MP2=FULL | 0.0 a 215.9 b |
0.0 a 183.0 b |
0.0 a 183.0 b |
0.0 a 193.2 b |
0.0 a 189.7 b |
0.0 a 180.9 b |
0.0 a 181.2 b |
0.0 a 200.9 b |
0.0 a 191.9 b |
0.0 a 189.0 b |
0.0 a 192.6 b |
0.0 a 191.6 b |
0.0 a 189.9 b |
0.0 a 187.5 b |
0.0 a 189.7 b |
0.0 a 189.7 b |
0.0 a 187.5 b |
||
MP3 | 0.0 a 152.3 b |
0.0 a 137.2 b |
|||||||||||||||||
MP3=FULL | 0.0 a 153.3 b |
0.0 a 143.9 b |
|||||||||||||||||
MP4 | 0.0 a 158.4 b |
0.0 a 169.9 b |
0.0 a 174.5 b |
0.0 a 170.8 b |
|||||||||||||||
B2PLYP | 0.0 a 146.1 b |
0.0 a 147.9 b |
0.0 a 147.9 b |
0.0 a 153.4 b |
0.0 a 166.4 b |
0.0 a 155.9 b |
0.0 a 155.2 b |
0.0 a 176.1 b |
0.0 a 167.8 b |
0.0 a 161.1 b |
0.0 a 167.2 b |
0.0 a 166.8 b |
0.0 a 164.3 b |
0.0 a 163.6 b |
0.0 a 164.0 b |
||||
B2PLYP=FULL | 0.0 a 146.1 b |
0.0 a 147.8 b |
0.0 a 147.8 b |
0.0 a 153.4 b |
0.0 a 166.7 b |
0.0 a 156.2 b |
0.0 a 155.5 b |
0.0 a 176.2 b |
0.0 a 168.0 b |
0.0 a 162.0 b |
0.0 a 167.4 b |
0.0 a 166.9 b |
0.0 a 165.6 b |
0.0 a 163.8 b |
0.0 a 165.3 b |
||||
B2PLYP=FULLultrafine | 0.0 a 146.1 b |
0.0 a 147.8 b |
0.0 a 147.8 b |
0.0 a 153.4 b |
0.0 a 156.2 b |
0.0 a 155.5 b |
0.0 a 176.2 b |
0.0 a 168.0 b |
0.0 a 162.0 b |
0.0 a 167.4 b |
0.0 a 163.8 b |
||||||||
Configuration interaction | CID | 0.0 a 135.1 b |
0.0 a 135.1 b |
0.0 a 139.8 b |
0.0 a 149.9 b |
0.0 a 162.4 b |
|||||||||||||
CISD | 0.0 a 134.8 b |
0.0 a 134.8 b |
0.0 a 140.0 b |
0.0 a 151.4 b |
0.0 a 164.0 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a 143.2 b |
0.0 a 143.2 b |
0.0 a 149.1 b |
0.0 a 155.6 b |
0.0 a 167.7 b |
0.0 a 159.0 b |
0.0 a 155.1 b |
0.0 a 159.1 b |
0.0 a 154.6 b |
|||||||||
QCISD(T) | 0.0 a 157.9 b |
0.0 a 170.9 b |
0.0 a 160.9 b |
0.0 a 157.6 b |
0.0 a 156.7 b |
||||||||||||||
QCISD(T)=FULL | 0.0 a 159.2 b |
0.0 a 149.5 b |
0.0 a 161.6 b |
0.0 a 162.9 b |
0.0 a 160.6 b |
0.0 a 162.6 b |
0.0 a 160.3 b |
||||||||||||
Coupled Cluster | CCD | 0.0 a 143.4 b |
0.0 a 143.4 b |
0.0 a 148.0 b |
0.0 a 152.8 b |
0.0 a 143.0 b |
0.0 a 143.0 b |
0.0 a 164.9 b |
0.0 a 156.0 b |
0.0 a 152.6 b |
0.0 a 156.6 b |
0.0 a 151.8 b |
0.0 a 151.3 b |
||||||
CCSD | 0.0 a 153.9 b |
0.0 a 153.8 b |
0.0 a 157.8 b |
0.0 a 153.2 b |
0.0 a 153.0 b |
0.0 a 152.1 b |
0.0 a 152.6 b |
||||||||||||
CCSD=FULL | 0.0 a 155.2 b |
0.0 a 157.5 b |
0.0 a 158.5 b |
0.0 a 158.4 b |
0.0 a 156.1 b |
0.0 a 158.4 b |
0.0 a 156.0 b |
||||||||||||
CCSD(T) | 0.0 a 157.5 b |
0.0 a 147.3 b |
0.0 a 170.5 b |
0.0 a 160.5 b |
0.0 a 157.1 b |
0.0 a 157.1 b |
0.0 a 156.2 b |
0.0 a 156.8 b |
|||||||||||
CCSD(T)=FULL | 0.0 a -4033.7 b |
0.0 a 161.3 b |
0.0 a 162.3 b |
0.0 a 160.1 b |
0.0 a 162.1 b |
0.0 a 159.8 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 73.0 b |
0.0 a 123.5 b |
0.0 a 72.7 b |
0.0 a 129.1 b |
0.0 a 77.7 b |
0.0 a 77.8 b |
|||
density functional | B3LYP | 0.0 a 108.0 b |
0.0 a 139.4 b |
0.0 a 109.0 b |
0.0 a 144.7 b |
0.0 a 126.8 b |
0.0 a 127.0 b |
0.0 a 153.3 b |
||
PBEPBE | 0.0 a 163.1 b |
|||||||||
wB97X-D | 0.0 a 115.3 b |
0.0 a 143.7 b |
0.0 a 115.5 b |
0.0 a 148.1 b |
0.0 a 128.4 b |
0.0 a 128.7 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 177.3 b |
0.0 a 184.8 b |
0.0 a 182.2 b |
0.0 a 191.8 b |
0.0 a 189.6 b |
0.0 a 190.3 b |
0.0 a 187.8 b |