| |
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 |