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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 | CH2CH2Cl | 16519996 | 2-chloroethyl radical | ![]() |
|
b | CHClCH3 | 16520131 | 1-chloroethyl radical | ![]() |
semi-empirical | AM1 | 167.9 a |
---|---|---|
PM3 | 180.9 a | |
PM6 | 165.9 a | |
composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | NC NC |
|
G3B3 | NC 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 | 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 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 |
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 |
|
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 |
||
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 |
||
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 |
||
B3LYPultrafine | 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 |
||
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 |
||
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 |
|||
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 |
||
PBEPBEultrafine | 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 |
||
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 |
||
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 |
||
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 |
||
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 |
||
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 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 |
||
ROMP2 | NC NC |
NC |
NC NC |
NC NC |
NC NC |
NC NC |
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 |
||||||||||||
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 |
||||
MP4 | 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 | ||||||||||
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 |
||
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 |
||
Configuration interaction | CID | 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 |
||||||||||||
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 |
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 | ||||||||||
QCISD(T)=FULL | 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 |
|||
CCSD | 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 |
|||||||||||
CCSD(T) | 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 | ||||||||||||
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 | -73106.6 a -73099.4 b |
-73234.1 a -73240.4 b |
-73122.8 a -73115.5 b |
-73252.2 a -73258.8 b |
NC NC |
NC NC |
NC NC |
||
density functional | B3LYP | -74813.0 a -74807.5 b |
-74887.8 a -74899.7 b |
-74830.2 a -74825.3 b |
-74909.9 a -74922.2 b |
NC NC |
NC NC |
NC NC |
||
PBEPBE | NC NC |
|||||||||
wB97X-D | -74827.4 a -74829.1 b |
-74909.8 a -74926.5 b |
-74844.1 a -74845.7 b |
-74930.1 a -74946.9 b |
NC NC |
NC NC |
||||
Moller Plesset perturbation | MP2 | -73569.2 a -73565.1 b |
-74164.5 a -74176.3 b |
-73650.8 a -73645.5 b |
-74250.9 a -74262.8 b |
NC NC |
NC NC |
NC NC |