Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C5H7 | 10577658 | cyclopentenyl radical | ||
b | C5H7 | 14362084 | 1,3-pentadienyl radical |
semi-empirical | PM3 | 93.1 a 167.3 b |
---|---|---|
composite | G1 | NC |
G2MP2 | NC | |
G2 | NC | |
G3 | NC | |
G3B3 | NC NC |
|
G4 | NC NC |
|
CBS-Q | 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 | aug-cc-pVDZ | aug-cc-pVTZ | 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 |
|
ROHF | 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 | |||
BLYP | 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 | ||||
B3LYP | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC NC |
NC NC |
NC | NC | NC | NC NC |
|||
B3LYPultrafine | NC | NC | ||||||||||||||||
B3PW91 | 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 | ||||
M06-2X | NC NC |
NC NC |
||||||||||||||||
PBEPBE | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
PBE1PBE | NC NC |
|||||||||||||||||
HSEh1PBE | NC NC |
NC NC |
NC NC |
NC NC |
||||||||||||||
TPSSh | 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 |
||||||||||
B97D3 | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 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 | |||||
MP3 | NC | |||||||||||||||||
MP3=FULL | NC NC |
NC NC |
||||||||||||||||
MP4 | NC | NC | NC | |||||||||||||||
B2PLYP | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
QCISD(T) | NC | NC | ||||||||||||||||
Coupled Cluster | CCD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
CCSD | NC | NC | ||||||||||||||||
CCSD(T) | NC | NC | ||||||||||||||||
CCSD(T)=FULL | 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -82133.3 a | -82337.6 a | -82168.1 a | -82381.4 a | NC | NC | NC NC |
||
density functional | B3LYP | -84663.4 a | -84783.7 a | -84703.1 a | -84836.1 a | NC | NC | NC NC |
||
PBEPBE | NC NC |
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Moller Plesset perturbation | MP2 | -83073.1 a | -83220.3 a | NC | NC | NC NC |