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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 | CH2ClCH2CH2Cl | 142289 | 1,3-dichloropropane | ![]() |
|
b | CH3CCl2CH3 | 594207 | Propane, 2,2-dichloro- | 0.0 | ![]() |
c | CH2ClCHClCH3 | 78875 | Propane, 1,2-dichloro- | 13.9 | ![]() |
d | CHCl2CH2CH3 | 78999 | 1,1-dichloropropane | 195.0 | ![]() |
semi-empirical | AM1 | 0.0 b -241.5 c |
---|---|---|
PM3 | 0.0 b -201.7 c |
|
PM6 | 0.0 b |
|
MNDOd | 0.0 b -2.3 c |
|
composite | G1 | 0.0 b |
G2MP2 | 0.0 b |
|
G2 | 0.0 b |
|
G3 | 0.0 b 12.3 c |
|
G3B3 | 0.0 b 11.3 c |
|
G3MP2 | 0.0 b 11.3 c |
|
G4 | 0.0 b NC |
|
CBS-Q | 0.0 b 14.5 c |
|
molecular mechanics | MM3 | 0.0 b -3.7 c |
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 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
0.0 b -8.2 c |
density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||
BLYP | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||
B1B95 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||
B3LYP | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||
B3LYPultrafine | c |
c |
c |
c |
||||||||||||||
B3PW91 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
|||||
mPW1PW91 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
|||||
M06-2X | c |
c |
||||||||||||||||
PBEPBE | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||
PBEPBEultrafine | c |
|||||||||||||||||
PBE1PBE | c |
|||||||||||||||||
HSEh1PBE | c |
c |
c |
c |
||||||||||||||
TPSSh | c |
c |
c |
c |
||||||||||||||
wB97X-D | c |
c |
c |
c |
c |
c |
c |
c |
||||||||||
B97D3 | c |
c |
c |
c |
c |
c |
c |
c |
||||||||||
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 | c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
c |
||||||
MP2=FULL | c |
c |
c |
c |
c |
|||||||||||||
MP3 | c |
|||||||||||||||||
MP3=FULL | c |
|||||||||||||||||
B2PLYP | c |
c |
||||||||||||||||
Configuration interaction | CID | c |
||||||||||||||||
CISD | c |
|||||||||||||||||
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 | c |
c |
c |
||||||||||||||
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 | c |
c |
c |
c |
c |
c |
c |
||
density functional | B1B95 | c |
0.0 b -0.3 c |
|||||||
B3LYP | c |
c |
c |
c |
c |
c |
c |
|||
PBEPBE | c |
|||||||||
Moller Plesset perturbation | MP2 | c |
c |
c |
c |
c |
c |
c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | c |
c |
||
MP2FC// B3LYP/6-31G* | 0.0 b 10.3 c |
||||
MP2FC// MP2FC/6-31G* | 0.0 b 11.7 c |
0.0 b 9.6 c |
0.0 b |
c |
|
MP4// HF/6-31G* | 0.0 b 6.8 c |
||||
MP4// MP2/6-31G* | 0.0 b 6.7 c |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b 5.1 c |
0.0 b |
||
CCSD(T)// HF/6-31G* | c |
0.0 b |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b 3.4 c |
||||
CCSD// MP2FC/6-31G* | 0.0 b 5.2 c |
0.0 b |
0.0 b |
||
CCSD(T)// MP2FC/6-31G* | c |
0.0 b |