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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 | ![]() |
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b | C2H6N2O2 | 37765154 | (E)-Azodioxymethane | ![]() |
composite | G1 | 0.0 a 70.6 b |
---|---|---|
G2MP2 | 0.0 a 65.3 b |
|
G3B3 | 0.0 a 66.2 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 197.6 b |
0.0 a 93.0 b |
0.0 a 93.0 b |
0.0 a 85.8 b |
0.0 a 126.9 b |
0.0 a 125.9 b |
0.0 a 114.0 b |
0.0 a 126.0 b |
0.0 a 125.0 b |
0.0 a 130.3 b |
0.0 a 119.2 b |
0.0 a 119.3 b |
0.0 a 128.1 b |
0.0 a 122.5 b |
0.0 a 114.6 b |
0.0 a 118.7 b |
0.0 a 122.5 b |
0.0 a 118.8 b |
density functional | LSDA | 0.0 a 80.3 b |
0.0 a 63.2 b |
0.0 a 63.2 b |
0.0 a 50.0 b |
0.0 a 65.0 b |
0.0 a 64.8 b |
0.0 a 56.1 b |
0.0 a 63.3 b |
0.0 a 62.6 b |
0.0 a 69.1 b |
0.0 a 65.2 b |
0.0 a 62.4 b |
0.0 a 57.9 b |
0.0 a 62.4 b |
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BLYP | 0.0 a 63.3 b |
0.0 a 54.9 b |
0.0 a 43.1 b |
0.0 a 60.1 b |
0.0 a 59.9 b |
0.0 a 50.6 b |
0.0 a 57.7 b |
0.0 a 63.6 b |
0.0 a 59.9 b |
0.0 a 57.0 b |
0.0 a 52.3 b |
0.0 a 57.0 b |
|||||||
B1B95 | 0.0 a 91.3 b |
0.0 a 68.7 b |
0.0 a 68.7 b |
0.0 a 60.9 b |
0.0 a 79.6 b |
0.0 a 70.0 b |
0.0 a 77.9 b |
0.0 a 77.1 b |
0.0 a 83.8 b |
0.0 a 80.6 b |
0.0 a 78.9 b |
0.0 a 74.3 b |
0.0 a 78.9 b |
||||||
B3LYP | 0.0 a 89.9 b |
0.0 a 65.3 b |
0.0 a 65.3 b |
0.0 a 55.7 b |
0.0 a 75.8 b |
0.0 a 75.4 b |
0.0 a 65.5 b |
0.0 a 73.9 b |
0.0 a 73.3 b |
0.0 a 79.2 b |
0.0 a 69.9 b |
0.0 a 70.0 b |
0.0 a 75.7 b |
0.0 a 72.4 b |
0.0 a 66.9 b |
0.0 a 69.7 b |
0.0 a 72.4 b |
||
B3LYPultrafine | 0.0 a 75.9 b |
0.0 a 69.6 b |
|||||||||||||||||
B3PW91 | 0.0 a 100.0 b |
0.0 a 66.9 b |
0.0 a 66.9 b |
0.0 a 57.5 b |
0.0 a 78.1 b |
0.0 a 77.7 b |
0.0 a 68.9 b |
0.0 a 76.4 b |
0.0 a 75.8 b |
0.0 a 81.1 b |
0.0 a 77.8 b |
0.0 a 75.1 b |
0.0 a 70.0 b |
0.0 a 75.1 b |
|||||
mPW1PW91 | 0.0 a 107.7 b |
0.0 a 69.5 b |
0.0 a 69.5 b |
0.0 a 60.7 b |
0.0 a 82.2 b |
0.0 a 81.7 b |
0.0 a 72.6 b |
0.0 a 80.5 b |
0.0 a 79.8 b |
0.0 a 85.3 b |
0.0 a 81.8 b |
0.0 a 84.5 b |
0.0 a 73.5 b |
0.0 a 84.5 b |
|||||
M06-2X | 0.0 a 81.4 b |
0.0 a 95.5 b |
|||||||||||||||||
PBEPBE | 0.0 a 73.8 b |
0.0 a 57.6 b |
0.0 a 57.6 b |
0.0 a 46.6 b |
0.0 a 64.0 b |
0.0 a 63.9 b |
0.0 a 55.3 b |
0.0 a 62.0 b |
0.0 a 61.5 b |
0.0 a 67.0 b |
0.0 a 63.8 b |
0.0 a 61.0 b |
0.0 a 56.3 b |
0.0 a 61.0 b |
|||||
PBEPBEultrafine | 0.0 a 64.0 b |
||||||||||||||||||
PBE1PBE | 0.0 a 83.1 b |
||||||||||||||||||
HSEh1PBE | 0.0 a 69.5 b |
0.0 a 81.8 b |
0.0 a 72.0 b |
0.0 a 78.5 b |
|||||||||||||||
TPSSh | 0.0 a 72.2 b |
0.0 a 63.3 b |
0.0 a 75.5 b |
0.0 a 69.6 b |
|||||||||||||||
wB97X-D | 0.0 a 78.9 b |
0.0 a 91.1 b |
0.0 a 81.0 b |
0.0 a 89.2 b |
0.0 a 85.6 b |
0.0 a 81.0 b |
0.0 a 83.6 b |
||||||||||||
B97D3 | 0.0 a 56.6 b |
0.0 a 65.2 b |
0.0 a 57.2 b |
0.0 a 62.8 b |
0.0 a 60.9 b |
0.0 a 61.1 b |
0.0 a 63.0 b |
0.0 a 60.9 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 62.7 b |
0.0 a 62.7 b |
0.0 a 43.3 b |
0.0 a 65.7 b |
0.0 a 68.4 b |
0.0 a 68.3 b |
0.0 a 71.2 b |
0.0 a 72.1 b |
0.0 a 65.0 b |
0.0 a 73.6 b |
||||||||
MP2=FULL | 0.0 a 65.9 b |
0.0 a 68.3 b |
0.0 a 71.1 b |
||||||||||||||||
MP3 | 0.0 a 88.0 b |
||||||||||||||||||
MP3=FULL | 0.0 a 88.2 b |
0.0 a 78.6 b |
|||||||||||||||||
B2PLYP | 0.0 a 72.3 b |
0.0 a 70.0 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 70.2 b |
0.0 a 113.4 b |
0.0 a 72.6 b |
0.0 a 114.8 b |
0.0 a 75.2 b |
0.0 a 75.6 b |
0.0 a 121.3 b |
||
density functional | B1B95 | 0.0 a 51.7 b |
||||||||
B3LYP | 0.0 a 47.6 b |
0.0 a 68.9 b |
0.0 a 46.3 b |
0.0 a 68.2 b |
0.0 a 47.1 b |
0.0 a 71.8 b |
||||
PBEPBE | 0.0 a 60.5 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 30.5 b |
0.0 a 57.4 b |
0.0 a 29.6 b |
0.0 a 56.4 b |
0.0 a 28.7 b |
0.0 a 28.6 b |
0.0 a 64.5 b |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 2509.5 b |
0.0 a -217.8 b |
0.0 a -217.8 b |
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MP2FC// B3LYP/6-31G* | 0.0 a 78.9 b |
|||||
MP2FC// MP2FC/6-31G* | 0.0 a 57.3 b |
0.0 a 58.1 b |
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Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a 90.9 b |
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CCSD(T)// MP2FC/6-31G* | 0.0 a 72.8 b |