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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 | CHBrCHBr | 590114 | Ethene, 1,2-dibromo-, (Z)- | ![]() |
|
b | CHBrCHBr | 590125 | Ethene, 1,2-dibromo-, (E)- | ![]() |
|
c | C2H2Br2 | 593920 | 1,1-dibromoethene | ![]() |
composite | G2 | 0.0 a -2.3 b |
---|---|---|
G3 | 0.0 a -0.6 b |
|
G3B3 | 0.0 a -1.1 b |
|
G4 | 0.0 a -0.2 b |
|
CBS-Q | 0.0 a 13.8 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -3.1 b |
0.0 a -4.9 b |
0.0 a -1.7 b |
0.0 a -4.7 b |
0.0 a -2.7 b |
0.0 a -2.8 b |
0.0 a -8.0 b |
0.0 a -5.7 b |
0.0 a -5.7 b |
0.0 a -3.9 b |
0.0 a -5.1 b |
0.0 a -5.7 b |
0.0 a -5.5 b |
0.0 a -5.4 b |
0.0 a -5.2 b |
0.0 a -5.7 b |
0.0 a -5.2 b |
0.0 a -5.0 b |
0.0 a -5.1 b 9.9 c |
density functional | LSDA | 0.0 a -0.0 b |
0.0 a 8.7 b |
0.0 a 8.7 b |
0.0 a 4.5 b |
0.0 a 5.9 b |
0.0 a 5.9 b |
0.0 a -0.2 b |
0.0 a 1.7 b |
0.0 a 1.9 b |
0.0 a 5.0 b |
0.0 a 2.6 b |
0.0 a 2.4 b |
0.0 a 2.3 b |
0.0 a 2.5 b |
0.0 a 2.3 b |
0.0 a 2.6 b |
|||
BLYP | 0.0 a -1.9 b |
0.0 a -2.8 b |
0.0 a 0.8 b |
0.0 a -3.6 b |
0.0 a -1.2 b |
0.0 a -1.2 b |
0.0 a -5.7 b |
0.0 a -4.3 b |
0.0 a -4.2 b |
0.0 a -1.5 b |
0.0 a -3.5 b |
0.0 a -3.9 b |
0.0 a -3.7 b |
0.0 a -3.9 b |
0.0 a -3.8 b |
0.0 a -3.6 b |
||||
B1B95 | 0.0 a -1.5 b |
0.0 a 4.0 b |
0.0 a 4.0 b |
0.0 a 0.6 b |
0.0 a 2.2 b |
0.0 a 2.2 b |
0.0 a -3.5 b |
0.0 a -1.7 b |
0.0 a -1.6 b |
0.0 a 1.2 b |
0.0 a -1.0 b |
0.0 a -1.4 b |
0.0 a -0.8 b |
0.0 a -1.3 b |
0.0 a -1.0 b |
0.0 a -1.0 b |
||||
B3LYP | 0.0 a -1.9 b |
0.0 a -2.5 b |
0.0 a 1.3 b |
0.0 a -2.6 b |
0.0 a -0.5 b |
0.0 a -0.5 b |
0.0 a -5.4 b |
0.0 a -3.7 b |
0.0 a -3.7 b |
0.0 a -1.2 b |
0.0 a -3.0 b |
0.0 a -3.4 b |
0.0 a -3.2 b |
0.0 a -3.4 b |
0.0 a -3.0 b |
0.0 a -3.3 b |
0.0 a -3.0 b |
0.0 a -2.9 b |
||
B3LYPultrafine | 0.0 a -2.5 b |
0.0 a -0.5 b |
0.0 a -0.5 b |
0.0 a -5.5 b |
0.0 a -3.7 b |
0.0 a -1.2 b |
0.0 a -3.0 b |
0.0 a -3.4 b |
0.0 a -3.2 b |
0.0 a -3.3 b |
0.0 a -3.4 b |
0.0 a -3.0 b |
||||||||
B3PW91 | 0.0 a -2.0 b |
0.0 a -1.6 b |
0.0 a 2.3 b |
0.0 a -1.2 b |
0.0 a 0.7 b |
0.0 a 0.8 b |
0.0 a -4.6 b |
0.0 a -2.7 b |
0.0 a -2.6 b |
0.0 a -0.1 b |
0.0 a -2.1 b |
0.0 a -2.4 b |
0.0 a -2.0 b |
0.0 a -2.3 b |
0.0 a -2.3 b |
0.0 a -2.1 b |
||||
mPW1PW91 | 0.0 a -1.8 b |
0.0 a -1.1 b |
0.0 a 2.9 b |
0.0 a -0.6 b |
0.0 a 1.2 b |
0.0 a 1.2 b |
0.0 a -4.2 b |
0.0 a -2.4 b |
0.0 a -2.3 b |
0.0 a 0.3 b |
0.0 a -1.8 b |
0.0 a -2.1 b |
0.0 a -1.6 b |
0.0 a -2.0 b |
0.0 a -1.9 b |
0.0 a -1.8 b |
||||
M06-2X | 0.0 a -0.5 b |
0.0 a -0.0 b |
0.0 a 4.5 b |
0.0 a 1.6 b |
0.0 a 3.2 b |
0.0 a 3.1 b |
0.0 a -0.6 b |
0.0 a -0.7 b |
0.0 a -0.8 b |
0.0 a 0.3 b |
0.0 a -0.3 b |
0.0 a -0.0 b |
0.0 a -0.2 b |
|||||||
PBEPBE | 0.0 a -1.3 b |
0.0 a -0.5 b |
0.0 a 3.5 b |
0.0 a -0.4 b |
0.0 a 1.6 b |
0.0 a 1.7 b |
0.0 a -3.4 b |
0.0 a -1.9 b |
0.0 a -1.8 b |
0.0 a 1.0 b |
0.0 a -1.2 b |
0.0 a -1.5 b |
0.0 a -1.2 b |
0.0 a -1.5 b |
0.0 a -1.3 b |
0.0 a -1.2 b |
||||
PBEPBEultrafine | 0.0 a -0.6 b |
0.0 a 1.6 b |
0.0 a 1.6 b |
0.0 a -3.5 b |
0.0 a -1.8 b |
0.0 a 0.9 b |
0.0 a -1.2 b |
0.0 a -1.5 b |
0.0 a -1.2 b |
0.0 a -1.5 b |
0.0 a -1.3 b |
0.0 a -1.1 b |
||||||||
PBE1PBE | 0.0 a -1.5 b |
0.0 a 3.4 b |
0.0 a 3.4 b |
0.0 a -0.1 b |
0.0 a 1.7 b |
0.0 a 1.7 b |
0.0 a -3.8 b |
0.0 a -1.9 b |
0.0 a -1.9 b |
0.0 a 0.7 b |
0.0 a -1.3 b |
0.0 a -1.7 b |
0.0 a -1.2 b |
0.0 a -1.6 b |
0.0 a -1.5 b |
0.0 a -1.3 b |
||||
HSEh1PBE | 0.0 a -1.5 b |
0.0 a -0.7 b |
0.0 a 3.3 b |
0.0 a -0.1 b |
0.0 a 1.7 b |
0.0 a 1.7 b |
0.0 a -3.8 b |
0.0 a -1.9 b |
0.0 a -1.9 b |
0.0 a 0.8 b |
0.0 a -1.3 b |
0.0 a -1.6 b |
0.0 a -1.2 b |
0.0 a -1.5 b |
0.0 a -1.4 b |
0.0 a -1.3 b |
||||
TPSSh | 0.0 a -2.0 b |
0.0 a -1.5 b |
0.0 a 2.5 b |
0.0 a -1.3 b |
0.0 a 0.7 b |
0.0 a 0.7 b |
0.0 a -4.6 b |
0.0 a -3.0 b |
0.0 a -3.0 b |
0.0 a 0.1 b |
0.0 a -2.3 b |
0.0 a -2.8 b |
0.0 a -2.2 b |
0.0 a -2.6 b |
0.0 a -2.2 b |
0.0 a -2.5 b |
0.0 a -2.3 b |
0.0 a -2.1 b |
||
wB97X-D | 0.0 a -1.8 b |
0.0 a -1.1 b |
0.0 a 2.4 b |
0.0 a -0.3 b |
0.0 a 1.1 b |
0.0 a 1.0 b |
0.0 a -4.4 b |
0.0 a -2.2 b |
0.0 a -2.2 b |
0.0 a 0.0 b |
0.0 a -1.7 b |
0.0 a -2.0 b |
0.0 a -1.7 b |
0.0 a -2.0 b |
0.0 a -1.7 b |
0.0 a -2.1 b |
0.0 a -1.8 b |
0.0 a -1.7 b |
||
B97D3 | 0.0 a -1.0 b |
0.0 a -1.4 b |
0.0 a 2.6 b |
0.0 a -1.6 b |
0.0 a 0.8 b |
0.0 a 0.9 b |
0.0 a -4.0 b |
0.0 a -2.4 b |
0.0 a -2.3 b |
0.0 a 0.5 b |
0.0 a -1.7 b |
0.0 a -2.1 b |
0.0 a -1.7 b |
0.0 a -1.9 b |
0.0 a -1.7 b |
0.0 a -2.0 b |
0.0 a -1.7 b |
0.0 a -1.5 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -1.7 b |
0.0 a -1.6 b |
0.0 a 2.3 b |
0.0 a -1.4 b |
0.0 a 1.4 b |
0.0 a 1.5 b |
0.0 a -3.9 b |
0.0 a -1.7 b |
0.0 a -1.6 b |
0.0 a 2.3 b |
0.0 a 0.7 b |
0.0 a -1.4 b |
0.0 a -1.4 b |
0.0 a 0.6 b |
0.0 a 2.0 b |
0.0 a -0.1 b |
0.0 a 1.5 b |
0.0 a 2.6 b |
|
MP2=FULL | 0.0 a -1.7 b |
0.0 a -1.6 b |
0.0 a 2.6 b |
0.0 a -1.2 b |
0.0 a 2.0 b |
0.0 a 2.1 b |
0.0 a -3.7 b |
0.0 a -1.6 b |
0.0 a -1.5 b |
0.0 a 4.0 b |
0.0 a 1.3 b |
0.0 a -1.1 b |
0.0 a -1.3 b |
0.0 a 0.5 b |
0.0 a 2.4 b |
0.0 a -0.1 b |
0.0 a 0.7 b |
0.0 a 3.1 b |
||
MP3 | 0.0 a -0.6 b |
0.0 a -6.1 b |
0.0 a -2.0 b |
0.0 a -3.4 b |
0.0 a -3.3 b |
0.0 a -2.2 b |
||||||||||||||
MP3=FULL | 0.0 a -2.5 b |
0.0 a 1.0 b |
0.0 a -2.3 b |
0.0 a -0.1 b |
0.0 a 0.1 b |
0.0 a -5.9 b |
0.0 a -3.4 b |
0.0 a -3.4 b |
0.0 a 1.1 b |
0.0 a -1.6 b |
0.0 a -3.2 b |
0.0 a -3.2 b |
0.0 a -2.5 b |
0.0 a -2.7 b |
||||||
MP4 | 0.0 a -1.9 b |
0.0 a 0.7 b |
0.0 a -2.2 b |
0.0 a -0.2 b |
0.0 a -2.1 b |
0.0 a -2.0 b |
0.0 a -0.4 b |
0.0 a -1.2 b |
||||||||||||
MP4=FULL | 0.0 a -1.9 b |
0.0 a 1.4 b |
0.0 a -2.1 b |
0.0 a -2.0 b |
0.0 a -0.6 b |
0.0 a -1.1 b |
||||||||||||||
B2PLYP | 0.0 a -1.7 b |
0.0 a -2.0 b |
0.0 a 1.9 b |
0.0 a -2.0 b |
0.0 a 0.4 b |
0.0 a 0.4 b |
0.0 a -4.8 b |
0.0 a -2.8 b |
0.0 a -2.8 b |
0.0 a 0.1 b |
0.0 a -1.6 b |
0.0 a -2.5 b |
0.0 a -2.4 b |
0.0 a -1.9 b |
0.0 a -2.1 b |
0.0 a -1.4 b |
||||
B2PLYP=FULL | 0.0 a -1.7 b |
0.0 a -2.0 b |
0.0 a 2.0 b |
0.0 a -1.9 b |
0.0 a 0.5 b |
0.0 a 0.6 b |
0.0 a -4.7 b |
0.0 a -2.8 b |
0.0 a -2.7 b |
0.0 a 0.6 b |
0.0 a -1.4 b |
0.0 a -2.5 b |
0.0 a -2.4 b |
0.0 a -1.9 b |
0.0 a -2.1 b |
0.0 a -1.6 b |
||||
B2PLYP=FULLultrafine | 0.0 a -1.7 b |
0.0 a -2.0 b |
0.0 a 2.0 b |
0.0 a -1.9 b |
0.0 a 0.6 b |
0.0 a -4.7 b |
0.0 a -2.8 b |
0.0 a -2.7 b |
0.0 a 0.6 b |
0.0 a -1.4 b |
0.0 a -2.4 b |
0.0 a -2.1 b |
||||||||
Configuration interaction | CID | 0.0 a -3.0 b |
0.0 a 0.3 b |
0.0 a -2.8 b |
0.0 a -0.8 b |
0.0 a -3.8 b |
0.0 a -2.5 b |
0.0 a -3.5 b |
0.0 a -2.6 b |
|||||||||||
CISD | 0.0 a -2.9 b |
0.0 a 0.4 b |
0.0 a -2.8 b |
0.0 a -0.7 b |
0.0 a -3.7 b |
0.0 a -2.4 b |
0.0 a -3.5 b |
0.0 a -2.6 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -2.7 b |
0.0 a 0.8 b |
0.0 a -2.7 b |
0.0 a -0.2 b |
0.0 a -0.2 b |
0.0 a -5.7 b |
0.0 a -3.1 b |
0.0 a -3.2 b |
0.0 a 0.1 b |
0.0 a -1.6 b |
0.0 a -3.1 b |
0.0 a -3.0 b |
0.0 a -1.7 b |
0.0 a -2.2 b |
0.0 a -1.0 b |
||||
QCISD(T) | 0.0 a 0.2 b |
0.0 a -2.9 b |
0.0 a -1.0 b |
0.0 a -2.8 b |
0.0 a -2.7 b |
0.0 a -1.3 b |
0.0 a -1.8 b |
|||||||||||||
QCISD(T)=FULL | 0.0 a 0.8 b |
0.0 a -5.1 b |
0.0 a -2.7 b |
0.0 a -1.5 b |
0.0 a -1.9 b |
|||||||||||||||
Coupled Cluster | CCD | 0.0 a -2.8 b |
0.0 a 0.6 b |
0.0 a -2.7 b |
0.0 a -0.5 b |
0.0 a -0.4 b |
0.0 a -6.0 b |
0.0 a -3.4 b |
0.0 a -3.4 b |
0.0 a -0.2 b |
0.0 a -1.9 b |
0.0 a -3.3 b |
0.0 a -3.2 b |
0.0 a -2.0 b |
0.0 a -2.5 b |
0.0 a -1.4 b |
||||
CCSD | 0.0 a -0.3 b |
0.0 a -0.0 b |
0.0 a -3.2 b |
0.0 a -3.1 b |
0.0 a -1.9 b |
0.0 a -1.2 b |
||||||||||||||
CCSD=FULL | 0.0 a 0.2 b |
0.0 a 1.3 b |
0.0 a -1.2 b |
0.0 a -3.0 b |
0.0 a -3.1 b |
0.0 a -2.2 b |
0.0 a -2.4 b |
|||||||||||||
CCSD(T) | 0.0 a 0.1 b |
0.0 a 0.1 b |
0.0 a -5.4 b |
0.0 a -2.9 b |
0.0 a -3.0 b |
0.0 a 0.6 b |
0.0 a -1.1 b |
0.0 a -2.8 b |
0.0 a -2.8 b |
0.0 a -1.3 b |
0.0 a -1.9 b |
|||||||||
CCSD(T)=FULL | 0.0 a 0.7 b |
0.0 a -2.6 b |
0.0 a -1.9 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | 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 -6.8 b |
0.0 a -5.5 b |
0.0 a -5.2 b |
0.0 a -5.2 b |
0.0 a -5.2 b 9.7 c |
||||
density functional | LSDA | 0.0 a 2.8 b |
||||||||
BLYP | 0.0 a -3.5 b |
|||||||||
B1B95 | 0.0 a -1.0 b |
|||||||||
B3LYP | 0.0 a -6.2 b |
0.0 a -5.0 b |
0.0 a -3.2 b |
0.0 a -3.3 b |
0.0 a -3.0 b |
|||||
B3LYPultrafine | 0.0 a -3.0 b |
|||||||||
B3PW91 | 0.0 a -2.0 b |
|||||||||
mPW1PW91 | 0.0 a -1.7 b |
|||||||||
M06-2X | 0.0 a -0.3 b |
|||||||||
PBEPBE | 0.0 a -1.2 b |
|||||||||
PBEPBEultrafine | 0.0 a -1.2 b |
|||||||||
PBE1PBE | 0.0 a -1.3 b |
|||||||||
HSEh1PBE | 0.0 a -1.2 b |
|||||||||
TPSSh | 0.0 a -2.2 b |
|||||||||
wB97X-D | 0.0 a -4.4 b |
0.0 a -3.1 b |
0.0 a -1.3 b |
0.0 a -1.8 b |
0.0 a -1.7 b |
|||||
B97D3 | 0.0 a -1.6 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -3.7 b |
0.0 a -2.8 b |
0.0 a -1.7 b |
0.0 a -1.0 b |
0.0 a 1.2 b |
||||
MP2=FULL | 0.0 a 1.6 b |
|||||||||
MP3 | 0.0 a -1.7 b |
|||||||||
MP3=FULL | 0.0 a -1.4 b |
|||||||||
MP4 | 0.0 a 0.1 b |
|||||||||
MP4=FULL | 0.0 a 0.5 b |
|||||||||
B2PLYP | 0.0 a -1.5 b |
|||||||||
B2PLYP=FULL | 0.0 a -1.4 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a -1.4 b |
|||||||||
Configuration interaction | CID | 0.0 a -2.3 b |
||||||||
CISD | 0.0 a -2.2 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a -1.3 b |
||||||||
QCISD(T) | 0.0 a -0.7 b |
|||||||||
Coupled Cluster | CCD | 0.0 a -1.6 b |
||||||||
CCSD | 0.0 a -1.4 b |
|||||||||
CCSD=FULL | 0.0 a -1.1 b |
|||||||||
CCSD(T) | 0.0 a -0.8 b |
|||||||||
CCSD(T)=FULL | 0.0 a -0.4 b |