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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
|---|---|---|---|---|---|
| a | N2F2 | 13812436 | (Z)-Difluorodiazene | 0.0 | ![]() |
| b | N2F2 | 13776620 | Dinitrogen difluoride, (E)- | 5.3 | ![]() |
| semi-empirical | AM1 | 0.0 a 43.7 b |
|---|---|---|
| PM3 | 0.0 a 4.8 b |
|
| MNDOd | 0.0 a 378.2 b |
|
| composite | G1 | 0.0 a 3.0 b |
| G2MP2 | 0.0 a 3.9 b |
|
| G2 | 0.0 a 4.4 b |
|
| G3 | 0.0 a 4.9 b |
|
| G3B3 | 0.0 a 4.9 b |
|
| G3MP2 | 0.0 a 4.2 b |
|
| G4 | 0.0 a 4.4 b |
|
| CBS-Q | 0.0 a -0.2 b |
|
| molecular mechanics | MM3 | 0.0 a -12.0 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a -0.3 b |
0.0 a 5.5 b |
0.0 a 5.5 b |
0.0 a 2.9 b |
0.0 a -3.8 b |
0.0 a -3.8 b |
0.0 a | 0.0 a -3.9 b |
0.0 a -3.9 b |
0.0 a -4.9 b |
0.0 a -7.3 b |
0.0 a -7.9 b |
0.0 a -2.0 b |
0.0 a -5.6 b |
0.0 a -6.4 b |
0.0 a -7.4 b |
0.0 a -5.6 b |
0.0 a -7.5 b |
| density functional | LSDA | 0.0 a 8.7 b |
0.0 a 27.0 b |
0.0 a 27.0 b |
0.0 a 32.9 b |
0.0 a 15.9 b |
0.0 a 15.9 b |
0.0 a 13.9 b |
0.0 a 18.4 b |
0.0 a 18.4 b |
0.0 a 15.3 b |
0.0 a 18.4 b |
0.0 a 15.6 b |
0.0 a 14.0 b |
0.0 a 15.6 b |
||||
| BLYP | 0.0 a 7.2 b |
0.0 a 23.0 b |
0.0 a 23.0 b |
0.0 a 31.0 b |
0.0 a 15.6 b |
0.0 a 15.6 b |
0.0 a 14.3 b |
0.0 a 18.9 b |
0.0 a 18.9 b |
0.0 a 15.4 b |
0.0 a 18.0 b |
0.0 a 16.3 b |
0.0 a 14.0 b |
0.0 a 16.3 b |
|||||
| B1B95 | 0.0 a 6.4 b |
0.0 a 18.6 b |
0.0 a 18.6 b |
0.0 a 23.0 b |
0.0 a 8.5 b |
0.0 a 9.2 b |
0.0 a 6.8 b |
0.0 a 10.6 b |
0.0 a 10.6 b |
0.0 a 8.8 b |
0.0 a 11.4 b |
0.0 a 7.1 b |
0.0 a 6.4 b |
0.0 a | 0.0 a 7.1 b |
||||
| B3LYP | 0.0 a 6.7 b |
0.0 a 19.3 b |
0.0 a 19.3 b |
0.0 a 23.2 b |
0.0 a 9.9 b |
0.0 a 9.9 b |
0.0 a 7.5 b |
0.0 a 11.7 b |
0.0 a 11.7 b |
0.0 a 9.4 b |
0.0 a 7.2 b |
0.0 a 8.2 b |
0.0 a 12.0 b |
0.0 a 9.3 b |
0.0 a 7.5 b |
0.0 a 7.2 b |
0.0 a 9.3 b |
||
| B3LYPultrafine | 0.0 a 9.8 b |
0.0 a 9.3 b |
0.0 a 7.2 b |
||||||||||||||||
| B3PW91 | 0.0 a 6.3 b |
0.0 a 18.9 b |
0.0 a 18.9 b |
0.0 a 23.3 b |
0.0 a 9.6 b |
0.0 a 9.6 b |
0.0 a 7.3 b |
0.0 a 11.1 b |
0.0 a 11.1 b |
0.0 a 9.0 b |
0.0 a 11.6 b |
0.0 a 8.8 b |
0.0 a 7.5 b |
0.0 a | 0.0 a 8.8 b |
||||
| mPW1PW91 | 0.0 a 6.2 b |
0.0 a 18.1 b |
0.0 a 18.1 b |
0.0 a 21.6 b |
0.0 a 8.6 b |
0.0 a 8.6 b |
0.0 a 6.1 b |
0.0 a 9.9 b |
0.0 a 9.8 b |
0.0 a 8.0 b |
0.0 a 10.6 b |
0.0 a 7.6 b |
0.0 a 6.2 b |
0.0 a 7.6 b |
|||||
| M06-2X | 0.0 a 15.1 b |
0.0 a 5.0 b |
0.0 a | 0.0 a | 0.0 a | ||||||||||||||
| PBEPBE | 0.0 a 7.7 b |
0.0 a 23.4 b |
0.0 a 23.4 b |
0.0 a 32.3 b |
0.0 a 15.8 b |
0.0 a 15.8 b |
0.0 a 14.3 b |
0.0 a 18.7 b |
0.0 a 18.7 b |
0.0 a 15.4 b |
0.0 a 16.0 b |
0.0 a 14.2 b |
0.0 a 14.1 b |
0.0 a 16.0 b |
|||||
| PBEPBEultrafine | 0.0 a 15.7 b |
||||||||||||||||||
| PBE1PBE | 0.0 a 9.0 b |
||||||||||||||||||
| HSEh1PBE | 0.0 a 18.7 b |
0.0 a 9.1 b |
0.0 a 6.5 b |
0.0 a 8.0 b |
|||||||||||||||
| TPSSh | 0.0 a 12.1 b |
0.0 a 10.1 b |
0.0 a 11.8 b |
0.0 a 11.4 b |
|||||||||||||||
| wB97X-D | 0.0 a 17.2 b |
0.0 a 6.9 b |
0.0 a 4.5 b |
0.0 a 8.2 b |
0.0 a 4.9 b |
0.0 a 4.5 b |
0.0 a 6.2 b |
0.0 a 4.5 b |
|||||||||||
| B97D3 | 0.0 a 24.0 b |
0.0 a 15.8 b |
0.0 a 14.4 b |
0.0 a 18.4 b |
0.0 a 14.1 b |
0.0 a 16.2 b |
0.0 a 16.0 b |
0.0 a 14.3 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 1.0 b |
0.0 a 14.4 b |
0.0 a 14.4 b |
0.0 a 21.7 b |
0.0 a 8.2 b |
0.0 a 8.2 b |
0.0 a 8.5 b |
0.0 a 8.5 b |
0.0 a 7.7 b |
0.0 a 5.4 b |
0.0 a 10.2 b |
0.0 a 7.2 b |
0.0 a 6.1 b |
0.0 a | 0.0 a 7.2 b |
|||
| MP2=FULL | 0.0 a 14.4 b |
0.0 a 8.3 b |
0.0 a 8.3 b |
0.0 a 5.4 b |
0.0 a 8.5 b |
0.0 a 8.5 b |
0.0 a | 0.0 a 10.2 b |
0.0 a | 0.0 a 6.2 b |
0.0 a | ||||||||
| MP3 | 0.0 a 3.0 b |
||||||||||||||||||
| MP3=FULL | 0.0 a 3.0 b |
0.0 a -0.4 b |
|||||||||||||||||
| MP4 | 0.0 a 8.6 b |
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| B2PLYP | 0.0 a 10.2 b |
0.0 a | 0.0 a 9.5 b |
0.0 a | |||||||||||||||
| Configuration interaction | CID | 0.0 a 1.8 b |
|||||||||||||||||
| CISD | 0.0 a -13.5 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 14.2 b |
0.0 a 6.0 b |
NC |
NC |
0.0 a 5.9 b |
NC |
0.0 a | 0.0 a | 0.0 a | |||||||||
| Coupled Cluster | CCD | 0.0 a 2.9 b |
|||||||||||||||||
| CCSD | 0.0 a 5.1 b |
0.0 a | 0.0 a | 0.0 a | |||||||||||||||
| CCSD=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||
| CCSD(T) | 0.0 a 7.3 b |
0.0 a 6.5 b |
0.0 a 6.5 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | 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 -2.1 b |
0.0 a -5.0 b |
0.0 a -1.8 b |
0.0 a -4.8 b |
0.0 a 3.2 b |
0.0 a 3.1 b |
0.0 a -7.1 b |
||
| density functional | B1B95 | 0.0 a 18.2 b |
0.0 a 6.8 b |
|||||||
| B3LYP | 0.0 a 19.4 b |
0.0 a 8.8 b |
0.0 a 19.5 b |
0.0 a 9.2 b |
0.0 a 24.6 b |
0.0 a 24.7 b |
0.0 a 7.7 b |
|||
| PBEPBE | 0.0 a 14.7 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 16.2 b |
0.0 a 6.8 b |
0.0 a 16.8 b |
0.0 a 7.4 b |
0.0 a 21.6 b |
0.0 a 21.6 b |
0.0 a 5.8 b |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 4.6 b |
0.0 a 11.0 b |
0.0 a 6.8 b |
0.0 a 27.1 b |
0.0 a 6.8 b |
| MP2FC// B3LYP/6-31G* | 0.0 a 10.6 b |
0.0 a 7.3 b |
0.0 a 6.2 b |
0.0 a 7.3 b |
||
| MP2FC// MP2FC/6-31G* | 0.0 a 5.5 b |
0.0 a 10.1 b |
0.0 a 7.2 b |
0.0 a 5.9 b |
0.0 a 7.2 b |
|
| MP4// HF/6-31G* | 0.0 a 5.9 b |
0.0 a 8.2 b |
0.0 a 8.0 b |
0.0 a 8.0 b |
||
| MP4// B3LYP/6-31G* | 0.0 a 11.2 b |
0.0 a 8.6 b |
0.0 a 8.6 b |
|||
| MP4// MP2/6-31G* | 0.0 a 3.4 b |
0.0 a 8.5 b |
0.0 a 8.5 b |
|||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 7.4 b |
0.0 a 3.4 b |
0.0 a 3.4 b |
||
| CCSD(T)// HF/6-31G* | 0.0 a 9.7 b |
0.0 a 6.0 b |
0.0 a 6.0 b |
|||
| CCSD// B3LYP/6-31G* | 0.0 a 6.5 b |
|||||
| CCSD(T)// B3LYP/6-31G* | 0.0 a 9.1 b |
|||||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a 6.8 b |
0.0 a 6.8 b |
||||
| CCSD// MP2FC/6-31G* | 0.0 a 2.8 b |
0.0 a 6.7 b |
0.0 a 4.4 b |
0.0 a 3.0 b |
0.0 a 4.4 b |
|
| CCSD(T)// MP2FC/6-31G* | 0.0 a 5.1 b |
0.0 a 8.7 b |
0.0 a 6.6 b |
0.0 a 5.2 b |
0.0 a 6.6 b |