![]() |
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 | 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 |
||||||||||||||||||
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 |