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 |