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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 | CH3CHO+ | 75070 | acetaldehyde cation | ![]() |
|
| b | CH3CO+ | 3170692 | acetyl cation | ![]() |
|
| c | CH2COH+ | 41084893 | ketene, protonated | ![]() |
| semi-empirical | PM3 | 778.9 b |
|---|---|---|
| composite | G1 | NC NC NC |
| G2MP2 | NC NC NC |
|
| G2 | NC NC NC |
|
| G3 | NC NC NC |
|
| G3B3 | NC NC NC |
|
| G3MP2 | NC |
|
| G4 | NC NC NC |
|
| CBS-Q | NC NC NC |
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC | NC NC |
| ROHF | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
| density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC NC |
NC NC |
NC |
NC NC |
NC NC |
NC |
||
| BLYP | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC | NC | |||
| B1B95 | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC |
NC NC NC |
NC NC NC |
NC |
|||
| B3LYP | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC | NC | |
| B3LYPultrafine | NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC | NC | |||||||
| B3PW91 | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC | NC | |||
| mPW1PW91 | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC | NC | |||
| M06-2X | NC NC |
NC | NC NC |
NC | NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC NC |
NC | NC | ||||
| PBEPBE | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC |
NC NC |
NC NC |
NC |
NC | NC | |
| PBEPBEultrafine | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||||||
| PBE1PBE | NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||
| HSEh1PBE | NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC | NC | |||
| TPSSh | NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |
| wB97X-D | NC NC |
NC | NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC | NC NC NC |
NC NC |
NC | NC | |
| B97D3 | NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC | ||
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC | NC |
| MP2=FULL | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC | NC | |
| ROMP2 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
| MP3 | NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | ||||||||||||||
| MP3=FULL | NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||||
| MP4 | NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||||||||
| MP4=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||||||||||
| B2PLYP | NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC | NC | |||
| B2PLYP=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | NC | |||
| Configuration interaction | CID | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||||||||
| CISD | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC |
NC | ||||||||||||
| 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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC |
NC | |||||
| QCISD(T) | NC NC NC |
NC NC |
NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC |
|||||||||||||
| QCISD(T)=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC NC |
NC |
NC | |||||||||||||
| Coupled Cluster | CCD | NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC |
NC | ||||
| CCSD | NC NC NC |
NC | NC | NC | NC | NC NC |
NC NC |
NC | NC NC |
NC NC |
NC NC |
NC |
NC | ||||||||
| CCSD=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC | ||||||||||||
| CCSD(T) | NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC |
NC NC |
NC |
NC NC NC |
NC |
||||||||
| CCSD(T)=FULL | NC NC NC |
NC NC |
NC NC |
NC NC |
NC |
NC |
NC NC |
NC |
|||||||||||||
| 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 | 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 | -74923.9 a -73489.1 b -73329.4 c |
-75120.8 a -73729.2 b -73523.6 c |
-74941.4 a -73509.8 b -73359.5 c |
-75139.9 a -73756.0 b -73561.6 c |
NC NC NC |
NC NC NC |
NC NC NC |
||
| ROHF | NC | |||||||||
| density functional | LSDA | NC |
||||||||
| BLYP | NC NC |
|||||||||
| B1B95 | NC NC |
|||||||||
| B3LYP | -76669.9 a -75232.3 b -75077.8 c |
-76804.1 a -75389.5 b -75209.6 c |
-76687.5 a -75253.1 b -75105.4 c |
-76825.0 a -75416.0 b -75245.7 c |
NC NC NC |
NC NC NC |
NC NC NC |
|||
| B3LYPultrafine | NC NC |
|||||||||
| B3PW91 | NC NC |
|||||||||
| mPW1PW91 | NC NC |
|||||||||
| M06-2X | NC NC |
|||||||||
| PBEPBE | NC NC NC |
|||||||||
| PBEPBEultrafine | NC NC |
|||||||||
| PBE1PBE | NC NC |
|||||||||
| HSEh1PBE | NC NC |
|||||||||
| TPSSh | NC NC |
|||||||||
| wB97X-D | -76673.9 a -75079.2 c |
-76813.5 a -75217.2 c |
-76691.4 a -75108.1 c |
-76833.7 a -75254.4 c |
NC NC |
NC NC |
NC NC |
|||
| B97D3 | NC NC |
|||||||||
| Moller Plesset perturbation | MP2 | -75508.9 a -74225.4 b -73997.5 c |
-76060.8 a -74777.7 b -74547.3 c |
-75601.6 a -74322.9 b -74103.9 c |
-76151.3 a -74871.4 b -74651.6 c |
NC NC NC |
NC NC NC |
NC NC NC |
||
| MP2=FULL | NC NC |
|||||||||
| ROMP2 | NC | |||||||||
| MP3 | NC NC |
|||||||||
| MP3=FULL | NC NC |
|||||||||
| MP4 | NC NC |
|||||||||
| MP4=FULL | NC NC |
|||||||||
| B2PLYP | NC NC |
|||||||||
| B2PLYP=FULL | NC NC |
|||||||||
| Configuration interaction | CID | NC NC |
||||||||
| CISD | NC NC |
|||||||||
| Quadratic configuration interaction | QCISD | NC NC |
||||||||
| QCISD(T) | NC NC |
|||||||||
| QCISD(T)=FULL | NC |
|||||||||
| Coupled Cluster | CCD | NC NC |
||||||||
| CCSD | NC NC |
|||||||||
| CCSD=FULL | NC | |||||||||
| CCSD(T) | NC NC |
|||||||||
| CCSD(T)=FULL | NC |