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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 | C4H12N2 | 811938 | 2-Methyl-1,2-propanediamine | 0.0 | ![]() |
b | C4H12N2 | 4426486 | 1,2-Butanediamine | 16.7 | ![]() |
semi-empirical | AM1 | 0.0 a -22.2 b |
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PM3 | 0.0 a 16.1 b |
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MNDOd | 0.0 a -28.3 b |
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composite | G1 | 0.0 a |
G2MP2 | 0.0 a | |
G2 | 0.0 a | |
G3 | 0.0 a 19.0 b |
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G3B3 | 0.0 a 18.2 b |
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G3MP2 | 0.0 a 18.6 b |
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G4 | 0.0 a 18.6 b |
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molecular mechanics | MM3 | 0.0 a 6.6 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 4.6 b |
0.0 a 13.1 b |
0.0 a 13.1 b |
0.0 a 10.5 b |
0.0 a 5.2 b |
0.0 a 6.0 b |
0.0 a 6.1 b |
0.0 a 5.2 b |
0.0 a 6.4 b |
0.0 a 5.8 b |
0.0 a 6.4 b |
0.0 a 6.4 b |
0.0 a 6.4 b |
0.0 a 5.8 b |
0.0 a 5.8 b |
0.0 a 5.7 b |
0.0 a 5.8 b |
0.0 a 5.7 b |
density functional | LSDA | 0.0 a -2.4 b |
0.0 a 10.7 b |
0.0 a 10.7 b |
0.0 a 14.2 b |
0.0 a 13.6 b |
0.0 a 14.1 b |
0.0 a 13.4 b |
0.0 a 12.6 b |
0.0 a 14.1 b |
0.0 a 14.3 b |
0.0 a 14.2 b |
0.0 a 13.9 b |
0.0 a 13.7 b |
0.0 a 13.9 b |
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BLYP | 0.0 a 7.0 b |
0.0 a 11.4 b |
0.0 a 11.7 b |
0.0 a 9.8 b |
0.0 a 10.0 b |
0.0 a 8.1 b |
0.0 a 9.6 b |
0.0 a 10.1 b |
0.0 a 9.7 b |
0.0 a 8.3 b |
0.0 a 7.5 b |
0.0 a 8.3 b |
|||||||
B1B95 | 0.0 a 6.4 b |
0.0 a 12.4 b |
0.0 a 12.4 b |
0.0 a 11.9 b |
0.0 a 9.4 b |
0.0 a 10.1 b |
0.0 a 9.8 b |
0.0 a 9.1 b |
0.0 a 10.6 b |
0.0 a 10.1 b |
0.0 a 9.9 b |
0.0 a 10.2 b |
0.0 a 9.3 b |
0.0 a 10.2 b |
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B3LYP | 0.0 a 6.9 b |
0.0 a 12.1 b |
0.0 a 12.1 b |
0.0 a 11.5 b |
0.0 a 8.9 b |
0.0 a 9.4 b |
0.0 a 8.1 b |
0.0 a 7.8 b |
0.0 a 9.3 b |
0.0 a 9.2 b |
0.0 a 8.5 b |
0.0 a 8.5 b |
0.0 a 9.3 b |
0.0 a 8.3 b |
0.0 a 7.7 b |
0.0 a 7.9 b |
0.0 a 8.3 b |
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B3LYPultrafine | 0.0 a 9.0 b |
0.0 a 7.9 b |
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B3PW91 | 0.0 a 6.6 b |
0.0 a 12.9 b |
0.0 a 12.9 b |
0.0 a 11.7 b |
0.0 a 8.9 b |
0.0 a 9.5 b |
0.0 a 8.7 b |
0.0 a 8.2 b |
0.0 a 9.7 b |
0.0 a 9.0 b |
0.0 a 9.5 b |
0.0 a 8.4 b |
0.0 a 8.1 b |
0.0 a 8.5 b |
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mPW1PW91 | 0.0 a 6.8 b |
0.0 a 13.4 b |
0.0 a 13.4 b |
0.0 a 12.1 b |
0.0 a 9.3 b |
0.0 a 9.9 b |
0.0 a 9.2 b |
0.0 a 8.7 b |
0.0 a 10.2 b |
0.0 a 9.5 b |
0.0 a 9.9 b |
0.0 a 9.1 b |
0.0 a 8.6 b |
0.0 a 9.1 b |
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M06-2X | 0.0 a 15.9 b |
0.0 a 13.0 b |
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PBEPBE | 0.0 a 6.6 b |
0.0 a 13.1 b |
0.0 a 13.1 b |
0.0 a 12.9 b |
0.0 a 11.4 b |
0.0 a 11.9 b |
0.0 a 10.4 b |
0.0 a 10.4 b |
0.0 a 11.8 b |
0.0 a 11.5 b |
0.0 a 11.8 b |
0.0 a 10.7 b |
0.0 a 9.7 b |
0.0 a 10.7 b |
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PBEPBEultrafine | 0.0 a 11.4 b |
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PBE1PBE | 0.0 a 10.1 b |
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HSEh1PBE | 0.0 a 13.7 b |
0.0 a 10.2 b |
0.0 a 9.9 b |
0.0 a 10.0 b |
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TPSSh | 0.0 a 8.7 b |
0.0 a 8.1 b |
0.0 a 9.0 b |
0.0 a 8.3 b |
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wB97X-D | 0.0 a 17.1 b |
0.0 a 12.5 b |
0.0 a 12.8 b |
0.0 a 13.4 b |
0.0 a 12.8 b |
0.0 a 12.8 b |
0.0 a 12.4 b |
0.0 a 12.7 b |
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B97D3 | 0.0 a 17.7 b |
0.0 a 14.8 b |
0.0 a 13.4 b |
0.0 a 15.1 b |
0.0 a 13.8 b |
0.0 a 13.8 b |
0.0 a 13.6 b |
0.0 a 13.2 b |
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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 9.9 b |
0.0 a 19.7 b |
0.0 a 19.7 b |
0.0 a 19.9 b |
0.0 a 16.5 b |
0.0 a 16.6 b |
0.0 a 18.5 b |
0.0 a 18.0 b |
0.0 a 16.6 b |
0.0 a 18.3 b |
0.0 a 17.3 b |
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MP2=FULL | 0.0 a 16.7 b |
0.0 a 18.7 b |
0.0 a 18.3 b |
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MP3 | 0.0 a 13.2 b |
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MP3=FULL | 0.0 a 13.5 b |
0.0 a 13.4 b |
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B2PLYP | 0.0 a 11.8 b |
0.0 a 11.6 b |
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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 6.8 b |
0.0 a 3.8 b |
0.0 a 7.8 b |
0.0 a 5.6 b |
0.0 a 7.9 b |
0.0 a 8.1 b |
0.0 a 5.8 b |
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density functional | B1B95 | 0.0 a 8.1 b |
0.0 a 8.2 b |
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B3LYP | 0.0 a 8.3 b |
0.0 a 7.8 b |
0.0 a 9.3 b |
0.0 a 8.5 b |
0.0 a 9.9 b |
0.0 a 9.9 b |
0.0 a 8.2 b |
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PBEPBE | 0.0 a 10.5 b |
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Moller Plesset perturbation | MP2 | 0.0 a 16.8 b |
0.0 a 16.1 b |
0.0 a 20.6 b |
0.0 a 20.5 b |
0.0 a 17.7 b |
0.0 a 18.1 b |
0.0 a 16.6 b |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 7.5 b |
0.0 a 5.2 b |
0.0 a 5.2 b |
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MP2FC// B3LYP/6-31G* | 0.0 a 16.8 b |
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MP2FC// MP2FC/6-31G* | 0.0 a 17.5 b |