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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 | C2H6N2O2 | 4164287 | Dimethylnitroamine | 0.0 | ![]() |
b | C2H6N2O2 | 37765154 | (E)-Azodioxymethane | 70.9 | ![]() |
semi-empirical | AM1 | 0.0 a -112.1 b |
---|---|---|
PM3 | 0.0 a 50.9 b |
|
MNDOd | 0.0 a 123.6 b |
|
composite | G1 | 0.0 a 70.6 b |
G2MP2 | 0.0 a 65.3 b |
|
G2 | 0.0 a 68.5 b |
|
G3 | 0.0 a 69.8 b |
|
G3B3 | 0.0 a 66.3 b |
|
G3MP2 | 0.0 a 67.8 b |
|
G4 | 0.0 a 65.9 b |
|
CBS-Q | 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 198.7 b |
0.0 a 93.1 b |
0.0 a 93.1 b |
0.0 a 85.9 b |
0.0 a 126.8 b |
0.0 a 125.8 b |
0.0 a 114.0 b |
0.0 a 126.1 b |
0.0 a 125.1 b |
0.0 a 130.2 b |
0.0 a 119.1 b |
0.0 a 119.4 b |
0.0 a 128.1 b |
0.0 a 122.4 b |
0.0 a 114.6 b |
0.0 a 118.6 b |
0.0 a 122.4 b |
0.0 a 384.2 b |
density functional | LSDA | 0.0 a 81.7 b |
0.0 a 63.4 b |
0.0 a 63.4 b |
0.0 a 49.8 b |
0.0 a 64.7 b |
0.0 a 64.8 b |
0.0 a 55.7 b |
0.0 a 63.0 b |
0.0 a 62.7 b |
0.0 a 68.6 b |
0.0 a 65.0 b |
0.0 a 61.9 b |
0.0 a 57.4 b |
0.0 a 61.9 b |
||||
BLYP | 0.0 a 65.5 b |
0.0 a 55.1 b |
NC |
0.0 a 43.0 b |
0.0 a 60.5 b |
0.0 a 60.4 b |
0.0 a 51.1 b |
NC |
0.0 a 58.2 b |
0.0 a 63.8 b |
0.0 a 60.3 b |
0.0 a 57.4 b |
0.0 a 52.5 b |
0.0 a 57.4 b |
|||||
B1B95 | 0.0 a 97.7 b |
0.0 a 68.5 b |
0.0 a 68.5 b |
0.0 a | 0.0 a 61.3 b |
0.0 a 80.1 b |
0.0 a 70.7 b |
0.0 a 78.7 b |
0.0 a 77.9 b |
0.0 a 83.7 b |
0.0 a 80.5 b |
0.0 a 79.2 b |
0.0 a 74.0 b |
0.0 a 79.2 b |
|||||
B3LYP | 0.0 a 93.1 b |
0.0 a 65.1 b |
0.0 a 65.1 b |
0.0 a 55.3 b |
0.0 a 75.9 b |
0.0 a 75.6 b |
0.0 a 65.6 b |
0.0 a 74.2 b |
0.0 a 73.7 b |
0.0 a 79.2 b |
0.0 a 69.8 b |
0.0 a 70.2 b |
0.0 a 75.8 b |
0.0 a 72.5 b |
0.0 a 66.8 b |
0.0 a 69.6 b |
0.0 a 72.5 b |
||
B3LYPultrafine | 0.0 a 76.0 b |
0.0 a 69.5 b |
|||||||||||||||||
B3PW91 | 0.0 a 101.6 b |
0.0 a 66.4 b |
0.0 a 66.4 b |
0.0 a 57.1 b |
0.0 a 78.2 b |
0.0 a 77.9 b |
0.0 a 69.0 b |
0.0 a 76.6 b |
0.0 a 76.0 b |
0.0 a 81.1 b |
0.0 a 77.9 b |
0.0 a 75.1 b |
0.0 a 69.9 b |
0.0 a 75.1 b |
|||||
mPW1PW91 | 0.0 a 109.8 b |
0.0 a 69.2 b |
0.0 a 69.2 b |
0.0 a 60.2 b |
0.0 a 82.3 b |
0.0 a 81.9 b |
0.0 a 72.6 b |
0.0 a 80.6 b |
0.0 a 80.0 b |
0.0 a 85.2 b |
0.0 a 81.9 b |
0.0 a 84.3 b |
0.0 a 73.3 b |
0.0 a 84.3 b |
|||||
M06-2X | 0.0 a 330.7 b |
0.0 a 95.1 b |
|||||||||||||||||
PBEPBE | 0.0 a 75.7 b |
0.0 a 57.5 b |
0.0 a 57.5 b |
0.0 a 46.3 b |
0.0 a 64.2 b |
0.0 a 64.1 b |
0.0 a 55.6 b |
0.0 a 62.4 b |
0.0 a 61.9 b |
0.0 a 67.0 b |
0.0 a 63.8 b |
0.0 a 61.2 b |
0.0 a 56.4 b |
0.0 a 61.2 b |
|||||
PBEPBEultrafine | 0.0 a 64.2 b |
||||||||||||||||||
PBE1PBE | 0.0 a 83.1 b |
||||||||||||||||||
HSEh1PBE | 0.0 a 69.0 b |
0.0 a 81.9 b |
0.0 a 72.1 b |
0.0 a 78.4 b |
|||||||||||||||
TPSSh | 0.0 a 72.5 b |
0.0 a 63.6 b |
0.0 a 75.7 b |
0.0 a 69.8 b |
|||||||||||||||
wB97X-D | 0.0 a 328.6 b |
0.0 a 342.4 b |
0.0 a 329.6 b |
0.0 a 337.8 b |
0.0 a 333.7 b |
0.0 a 329.6 b |
b |
0.0 a 331.8 b |
|||||||||||
B97D3 | 0.0 a 295.5 b |
0.0 a 308.8 b |
0.0 a 299.2 b |
0.0 a 303.9 b |
0.0 a 301.9 b |
0.0 a 302.0 b |
0.0 a 303.9 b |
0.0 a 301.6 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a | 0.0 a 63.9 b |
0.0 a 63.9 b |
0.0 a 44.0 b |
0.0 a 66.5 b |
0.0 a 69.3 b |
0.0 a 69.3 b |
0.0 a 72.3 b |
0.0 a 72.8 b |
0.0 a 66.5 b |
0.0 a 74.4 b |
|||||||
MP2=FULL | NC |
NC |
NC |
0.0 a 66.7 b |
NC |
0.0 a 69.3 b |
0.0 a 72.2 b |
NC |
|||||||||||
MP3 | 0.0 a 88.3 b |
||||||||||||||||||
MP3=FULL | 0.0 a 88.4 b |
0.0 a 79.0 b |
|||||||||||||||||
B2PLYP | 0.0 a 72.8 b |
0.0 a 70.5 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 | NC |
NC |
NC |
NC |
||||||||||||||
Coupled Cluster | CCD | 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 | 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 70.1 b |
0.0 a 113.5 b |
0.0 a 72.3 b |
0.0 a 115.0 b |
0.0 a 75.0 b |
0.0 a 75.3 b |
0.0 a 386.9 b |
||
density functional | B1B95 | 0.0 a 51.7 b |
0.0 a | |||||||
B3LYP | 0.0 a 47.3 b |
0.0 a 69.2 b |
0.0 a 48.3 b |
0.0 a 68.6 b |
0.0 a 46.6 b |
NC |
0.0 a 318.2 b |
|||
PBEPBE | 0.0 a 299.6 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 31.4 b |
0.0 a 58.3 b |
0.0 a 30.7 b |
0.0 a 57.7 b |
0.0 a 29.4 b |
0.0 a 29.4 b |
0.0 a 314.8 b |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 2509.4 b |
0.0 a -217.9 b |
0.0 a -217.9 b |
|
MP2FC// B3LYP/6-31G* | 0.0 a 79.0 b |
||||
MP2FC// MP2FC/6-31G* | 0.0 a 58.1 b |
||||
Coupled Cluster | CCSD// HF/6-31G* | NC |
NC |
||
CCSD(T)// HF/6-31G* | NC |
NC |