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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 | HCO+ | 2597446 | Formyl cation | ![]() |
|
| b | COH+ | 71080927 | Carbon Monoxide, protonated | ![]() |
| semi-empirical | AM1 | 827.4 a |
|---|---|---|
| PM3 | 740.1 a | |
| PM6 | 802.6 a | |
| composite | G1 | NC NC |
| G2MP2 | NC NC |
|
| G2 | NC NC |
|
| G3 | NC NC |
|
| G3B3 | NC NC |
|
| G3MP2 | NC | |
| G4 | NC NC |
|
| CBS-Q | 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 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 | |
| BLYP | 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 | ||
| B3LYP | 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 |
|||||||||
| B3PW91 | 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 |
||||
| M06-2X | 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 | ||
| PBEPBEultrafine | 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 |
||||
| HSEh1PBE | 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 |
||
| wB97X-D | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
| B97D3 | 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 | ||
| Moller Plesset perturbation | MP2 | 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 |
||
| MP3 | NC |
NC |
NC |
NC |
NC |
||||||||||||||
| MP3=FULL | NC |
NC |
NC |
NC NC |
NC |
NC NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
| MP4 | NC |
NC |
NC |
NC |
NC NC |
NC |
|||||||||||||
| MP4=FULL | NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
| B2PLYP | 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 |
||||
| Configuration interaction | CID | NC |
NC |
NC |
NC |
NC |
|||||||||||||
| CISD | 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 | ||
| Quadratic configuration interaction | QCISD | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||
| QCISD(T) | NC |
NC |
NC |
NC |
NC |
||||||||||||||
| QCISD(T)=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||
| QCISD(TQ) | NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
| QCISD(TQ)=FULL | NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
| Coupled Cluster | CCD | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
| CCSD | NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||
| CCSD=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||||||
| CCSD(T) | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||
| CCSD(T)=FULL | 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -55910.7 b |
-56056.6 b |
-55924.3 b |
-56069.8 b |
NC |
NC |
|||
| density functional | B3LYP | -57052.3 b |
-57153.9 b |
-57066.8 b |
-57167.0 b |
NC |
NC |
NC |
||
| PBEPBE | NC |
|||||||||
| wB97X-D | -57048.2 b |
-57156.4 b |
-57062.8 b |
-57170.2 b |
NC |
NC |
||||
| Moller Plesset perturbation | MP2 | -56355.2 b |
-56735.6 b |
-56419.9 b |
-56790.2 b |
NC |
NC |
NC |