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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 | CH3CHCl2 | 75343 | Ethane, 1,1-dichloro- | 0.0 | ![]() |
b | CH2ClCH2Cl | 107062 | Ethane, 1,2-dichloro- | 0.5 | ![]() |
semi-empirical | AM1 | 0.0 a 139.1 b |
---|---|---|
PM3 | 0.0 a 154.3 b |
|
MNDOd | 0.0 a -1.6 b |
|
composite | G1 | 0.0 a 174.9 b |
G2MP2 | 0.0 a 174.5 b |
|
G2 | 0.0 a 145.7 b |
|
G3 | 0.0 a 145.9 b |
|
G3B3 | 0.0 a -19.8 b |
|
G3MP2 | 0.0 a 169.9 b |
|
G4 | 0.0 a 132.1 b |
|
CBS-Q | 0.0 a 143.5 b |
|
molecular mechanics | MM3 | 0.0 a 3.8 b |
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 | 0.0 a 178.3 b |
0.0 a 154.3 b |
0.0 a 159.5 b |
0.0 a 154.2 b |
0.0 a | 0.0 a 160.1 b |
0.0 a 160.2 b |
0.0 a 160.0 b |
0.0 a 159.0 b |
0.0 a 160.0 b |
0.0 a -8.9 b |
0.0 a 158.9 b |
0.0 a 159.8 b |
0.0 a -3.0 b |
0.0 a 159.3 b |
0.0 a 159.5 b |
0.0 a 159.5 b |
density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
BLYP | 0.0 a 167.8 b |
0.0 a 151.9 b |
0.0 a 152.9 b |
0.0 a 151.3 b |
0.0 a 153.2 b |
0.0 a 152.8 b |
0.0 a 153.1 b |
0.0 a 152.9 b |
0.0 a 152.5 b |
0.0 a 152.9 b |
NC |
0.0 a 152.9 b |
0.0 a 152.8 b |
0.0 a -1.3 b |
||||
B1B95 | 0.0 a 145.9 b |
0.0 a 154.6 b |
0.0 a 156.4 b |
0.0 a 158.0 b |
0.0 a 169.3 b |
0.0 a 156.8 b |
0.0 a 157.7 b |
0.0 a 157.1 b |
0.0 a 155.3 b |
NC |
0.0 a 155.5 b |
0.0 a 157.3 b |
0.0 a 157.2 b |
0.0 a 3.8 b |
||||
B3LYP | 0.0 a 170.1 b |
0.0 a 154.0 b |
0.0 a 155.6 b |
0.0 a 153.4 b |
0.0 a 2.1 b |
0.0 a 155.6 b |
0.0 a 156.0 b |
0.0 a 155.8 b |
0.0 a 155.2 b |
0.0 a 155.7 b |
0.0 a -1.6 b |
0.0 a 155.6 b |
b |
0.0 a 3.5 b |
0.0 a 155.2 b |
0.0 a 155.3 b |
||
B3LYPultrafine | NC |
0.0 a 156.1 b |
NC |
NC |
NC |
NC |
NC |
0.0 a 155.6 b |
NC |
0.0 a 155.2 b |
||||||||
B3PW91 | 0.0 a 170.9 b |
0.0 a 155.8 b |
0.0 a 156.7 b |
0.0 a 155.3 b |
0.0 a 157.2 b |
0.0 a 156.8 b |
0.0 a 157.1 b |
0.0 a 156.9 b |
0.0 a 156.4 b |
0.0 a 156.5 b |
NC |
0.0 a 156.9 b |
0.0 a 156.3 b |
0.0 a -1.6 b |
0.0 a | |||
mPW1PW91 | 0.0 a 171.7 b |
0.0 a 151.7 b |
0.0 a 157.6 b |
0.0 a 156.0 b |
0.0 a 153.4 b |
0.0 a 152.9 b |
0.0 a 153.4 b |
0.0 a 153.3 b |
0.0 a 157.2 b |
0.0 a 157.4 b |
NC |
0.0 a 152.9 b |
0.0 a 152.6 b |
0.0 a 157.2 b |
NC |
|||
M06-2X | NC |
NC |
0.0 a 157.8 b |
NC |
0.0 a 158.6 b |
NC |
NC |
NC |
NC |
0.0 a 3.5 b |
NC |
NC |
0.0 a 3.4 b |
NC |
0.0 a 3.2 b |
|||
PBEPBE | 0.0 a 169.6 b |
0.0 a 154.9 b |
0.0 a 155.0 b |
0.0 a 154.3 b |
0.0 a 155.2 b |
0.0 a 154.8 b |
0.0 a 155.4 b |
0.0 a 155.1 b |
0.0 a 154.6 b |
0.0 a 154.6 b |
NC |
0.0 a 155.0 b |
0.0 a 154.6 b |
0.0 a 154.5 b |
0.0 a 154.1 b |
|||
PBEPBEultrafine | NC |
0.0 a 155.1 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||||
PBE1PBE | NC |
NC |
NC |
0.0 a 158.2 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
HSEh1PBE | NC |
0.0 a 156.6 b |
NC |
NC |
0.0 a 158.1 b |
NC |
0.0 a | NC |
NC |
NC |
NC |
NC |
0.0 a 157.3 b |
NC |
NC |
|||
TPSSh | NC |
NC |
NC |
0.0 a 156.7 b |
NC |
0.0 a 156.5 b |
NC |
0.0 a -3.3 b |
NC |
NC |
0.0 a 155.5 b |
NC |
NC |
|||||
wB97X-D | 0.0 a 156.8 b |
0.0 a 1.7 b |
0.0 a 157.4 b |
0.0 a 156.6 b |
0.0 a 156.5 b |
0.0 a 157.4 b |
0.0 a 3.0 b |
0.0 a 156.6 b |
||||||||||
B97D3 | 0.0 a 154.3 b |
0.0 a 155.6 b |
0.0 a 155.5 b |
0.0 a 154.7 b |
0.0 a 155.1 b |
0.0 a 154.9 b |
0.0 a 154.7 b |
0.0 a 154.4 b |
||||||||||
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 | 0.0 a 173.3 b |
0.0 a 156.1 b |
0.0 a 160.3 b |
0.0 a 155.7 b |
0.0 a 5.7 b |
0.0 a 164.9 b |
b |
0.0 a 1.4 b |
0.0 a 163.3 b |
0.0 a 162.9 b |
0.0 a 162.5 b |
0.0 a 162.7 b |
0.0 a | 0.0 a 162.0 b |
0.0 a 7.0 b |
||
MP2=FULL | NC |
0.0 a 156.2 b |
NC |
NC |
0.0 a 164.5 b |
0.0 a 165.3 b |
0.0 a 166.4 b |
0.0 a 164.6 b |
0.0 a 163.7 b |
0.0 a 7.6 b |
NC |
0.0 a 163.1 b |
0.0 a 7.3 b |
NC |
0.0 a 6.9 b |
|||
MP3 | 0.0 a 160.7 b |
0.0 a -15.7 b |
NC |
NC |
NC |
|||||||||||||
MP3=FULL | 0.0 a 161.0 b |
0.0 a 163.2 b |
NC |
NC |
NC |
|||||||||||||
MP4 | NC |
0.0 a 161.3 b |
NC |
NC |
NC |
NC |
NC |
|||||||||||
MP4=FULL | NC |
NC |
NC |
NC |
NC |
|||||||||||||
B2PLYP | NC |
NC |
NC |
NC |
0.0 a 159.5 b |
NC |
NC |
NC |
NC |
0.0 a 4.5 b |
NC |
NC |
0.0 a 158.3 b |
NC |
0.0 a | |||
B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||
Configuration interaction | CID | NC |
NC |
NC |
0.0 a 162.2 b |
NC |
||||||||||||
CISD | NC |
NC |
NC |
0.0 a 162.2 b |
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 | 0.0 a 150.5 b |
NC |
NC |
0.0 a 159.8 b |
NC |
NC |
0.0 a 159.7 b |
NC |
0.0 a 3.4 b |
NC |
NC |
0.0 a 3.1 b |
NC |
0.0 a | |||
QCISD(T) | NC |
NC |
NC |
NC |
NC |
|||||||||||||
QCISD(T)=FULL | NC |
NC |
NC |
NC |
NC |
|||||||||||||
Coupled Cluster | CCD | NC |
NC |
NC |
0.0 a 160.0 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||
CCSD | 0.0 a 2.7 b |
0.0 a | NC |
NC |
0.0 a 2.9 b |
NC |
||||||||||||
CCSD=FULL | 0.0 a 3.0 b |
0.0 a | NC |
NC |
0.0 a 3.1 b |
NC |
||||||||||||
CCSD(T) | NC |
NC |
NC |
NC |
NC |
|||||||||||||
CCSD(T)=FULL | 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 | 0.0 a 154.1 b |
0.0 a 160.1 b |
0.0 a 153.2 b |
0.0 a 160.3 b |
0.0 a 154.2 b |
0.0 a 155.5 b |
0.0 a 160.1 b |
||
density functional | B1B95 | 0.0 a -5.7 b |
0.0 a -3.2 b |
|||||||
B3LYP | 0.0 a 152.4 b |
0.0 a 154.6 b |
0.0 a 152.4 b |
0.0 a 155.5 b |
0.0 a 154.4 b |
0.0 a 155.0 b |
0.0 a 156.1 b |
|||
PBEPBE | 0.0 a 154.9 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 155.6 b |
0.0 a 162.5 b |
0.0 a 154.7 b |
0.0 a 163.6 b |
0.0 a 156.6 b |
0.0 a 157.6 b |
0.0 a 161.7 b |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 170.1 b |
0.0 a 168.6 b |
0.0 a 167.7 b |
0.0 a 168.3 b |
MP2FC// B3LYP/6-31G* | 0.0 a | 0.0 a 2.7 b |
0.0 a 1.7 b |
0.0 a 2.4 b |
|
MP2FC// MP2FC/6-31G* | 0.0 a 2.4 b |
0.0 a 1.8 b |
0.0 a 2.6 b |
||
MP4// HF/6-31G* | 0.0 a 169.5 b |
0.0 a 165.6 b |
0.0 a 166.9 b |
||
MP4// B3LYP/6-31G* | 0.0 a 2.2 b |
0.0 a 1.1 b |
|||
MP4// MP2/6-31G* | 0.0 a 1.2 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 164.5 b |
0.0 a 163.0 b |
||
CCSD(T)// HF/6-31G* | 0.0 a 166.0 b |
0.0 a 164.8 b |
|||
CCSD// B3LYP/6-31G* | 0.0 a | 0.0 a -1.4 b |
|||
CCSD(T)// B3LYP/6-31G* | 0.0 a | 0.0 a 0.2 b |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 151.2 b |
||||
CCSD// MP2FC/6-31G* | 0.0 a -1.6 b |
0.0 a -2.6 b |
0.0 a -1.4 b |
||
CCSD(T)// MP2FC/6-31G* | 0.0 a -0.0 b |
0.0 a -0.9 b |
0.0 a 0.4 b |