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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 |
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a | C2H4N4 | 4076362 | 1H-Tetrazole, 5-methyl- | ![]() |
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b | C2H4N4 | 16681779 | 1H-Tetrazole, 1-methyl- | ![]() |
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c | C2H4N4 | 16681780 | 2H-Tetrazole, 2-methyl- | ![]() |
composite | G1 | 0.0 a 28.7 b 13.2 c |
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G2MP2 | 0.0 a 28.3 b 13.8 c |
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G3B3 | 0.0 a 30.0 b 16.7 c |
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 | ||
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hartree fock | HF | 0.0 a 15.8 b 10.1 c |
0.0 a 29.5 c |
0.0 a 29.5 c |
0.0 a 27.0 c |
0.0 a 26.1 b 12.4 c |
0.0 a 18.3 c |
0.0 a 32.5 b 18.2 c |
0.0 a 13.8 c |
0.0 a 31.4 b 16.9 c |
0.0 a 31.6 b 19.4 c |
0.0 a 32.2 b 19.6 c |
0.0 a 31.9 b 18.4 c |
0.0 a 15.4 c |
0.0 a 19.4 c |
0.0 a 21.3 c |
0.0 a 20.2 c |
0.0 a 32.2 b 19.4 c |
0.0 a 32.4 b 20.2 c |
density functional | LSDA | 0.0 a 13.9 b 5.6 c |
0.0 a 34.2 b 22.9 c |
0.0 a 34.2 b 22.9 c |
0.0 a 35.2 b 17.7 c |
0.0 a 25.1 b 5.6 c |
0.0 a 30.3 b 10.9 c |
0.0 a 33.3 b 12.6 c |
0.0 a 30.1 b 9.1 c |
0.0 a 33.0 b 12.2 c |
0.0 a 29.7 b 11.8 c |
0.0 a 30.5 b 9.7 c |
0.0 a 33.4 b 14.2 c |
0.0 a 33.6 b 14.8 c |
0.0 a 33.4 b 14.2 c |
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BLYP | 0.0 a 6.6 b 0.7 c |
0.0 a 25.1 b 18.9 c |
0.0 a 17.1 c |
0.0 a 4.9 c |
0.0 a 10.2 c |
0.0 a 12.1 c |
0.0 a 27.3 b 11.4 c |
0.0 a 24.3 b 11.0 c |
0.0 a 9.4 c |
0.0 a 13.2 c |
0.0 a 29.2 b 15.1 c |
0.0 a 27.7 b 13.2 c |
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B1B95 | 0.0 a 13.2 b 5.3 c |
0.0 a 31.3 b 23.1 c |
0.0 a 31.3 b 23.1 c |
0.0 a 34.2 b 19.4 c |
0.0 a 25.1 b 7.2 c |
0.0 a 30.2 b 12.5 c |
0.0 a 31.8 b 13.5 c |
0.0 a 28.1 b 9.4 c |
0.0 a 31.1 b 12.6 c |
0.0 a 29.7 b 13.5 c |
0.0 a 30.2 b 11.1 c |
0.0 a 31.8 b 14.9 c |
0.0 a 33.4 b 16.6 c |
0.0 a 31.8 b 14.9 c |
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B3LYP | 0.0 a 10.0 b 3.3 c |
0.0 a 28.4 b 21.2 c |
0.0 a 21.2 c |
0.0 a 18.6 c |
0.0 a 22.4 b 6.0 c |
0.0 a 27.7 b 11.4 c |
0.0 a 12.8 c |
0.0 a 8.8 c |
0.0 a 29.2 b 11.9 c |
0.0 a 12.2 c |
0.0 a 29.9 b 14.6 c |
0.0 a 29.7 b 12.7 c |
0.0 a 28.3 b 10.3 c |
0.0 a 14.0 c |
0.0 a 31.1 b 15.6 c |
0.0 a 30.2 b 15.3 c |
0.0 a 29.7 b 14.0 c |
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B3LYPultrafine | 0.0 a 22.3 b 6.0 c |
0.0 a 30.2 b 15.3 c |
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B3PW91 | 0.0 a 13.4 b 5.5 c |
0.0 a 24.9 c |
0.0 a 24.9 c |
0.0 a 20.4 c |
0.0 a 8.0 c |
0.0 a 13.5 c |
0.0 a 32.4 b 14.3 c |
0.0 a 10.3 c |
0.0 a 31.8 b 13.5 c |
0.0 a 30.4 b 14.4 c |
0.0 a 11.9 c |
0.0 a 15.8 c |
0.0 a 33.4 b 17.0 c |
0.0 a 32.5 b 15.8 c |
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mPW1PW91 | 0.0 a 14.1 b 6.0 c |
0.0 a 25.0 c |
0.0 a 33.2 b 25.1 c |
0.0 a 35.5 b 20.7 c |
0.0 a 8.1 c |
0.0 a 13.7 c |
0.0 a 14.6 c |
0.0 a 10.4 c |
0.0 a 32.0 b 13.7 c |
0.0 a 30.9 b 14.7 c |
0.0 a 11.9 c |
0.0 a 38.0 b 16.1 c |
0.0 a 33.9 b 17.3 c |
0.0 a 38.0 b 16.1 c |
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M06-2X | 0.0 a 28.1 b 22.2 c |
0.0 a 6.0 c |
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PBEPBE | 0.0 a 11.1 b 3.4 c |
0.0 a 30.0 b 22.4 c |
0.0 a 30.1 b 22.4 c |
0.0 a 33.0 b 19.5 c |
0.0 a 24.0 b 7.3 c |
0.0 a 29.3 b 12.8 c |
0.0 a 31.7 b 14.2 c |
0.0 a 27.8 b 10.1 c |
0.0 a 30.9 b 13.4 c |
0.0 a 28.8 b 13.6 c |
0.0 a 29.4 b 11.4 c |
0.0 a 31.5 b 15.5 c |
0.0 a 32.7 b 17.0 c |
0.0 a 31.5 b 15.5 c |
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PBEPBEultrafine | 0.0 a 23.9 b 7.3 c |
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PBE1PBE | 0.0 a 8.4 c |
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HSEh1PBE | 0.0 a 25.1 c |
0.0 a 8.1 c |
0.0 a 33.0 b 14.7 c |
0.0 a 33.1 b 16.1 c |
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TPSSh | 0.0 a 18.4 b 1.9 c |
0.0 a 7.9 c |
0.0 a 8.0 c |
0.0 a 9.7 c |
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wB97X-D | 0.0 a 27.2 c |
0.0 a 13.9 c |
0.0 a 31.8 b 17.4 c |
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B97D3 | 0.0 a 22.9 c |
0.0 a 6.5 c |
0.0 a 13.0 c |
0.0 a 12.5 c |
0.0 a 15.2 c |
0.0 a 29.3 b 13.6 c |
0.0 a 14.5 c |
0.0 a 29.5 b 16.0 c |
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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 3.6 b -4.6 c |
0.0 a 17.9 c |
0.0 a 17.9 c |
0.0 a 15.4 c |
0.0 a 21.1 b -0.6 c |
0.0 a 2.9 c |
0.0 a 2.5 c |
0.0 a 4.3 c |
0.0 a 25.7 b 4.1 c |
0.0 a 1.8 c |
0.0 a 25.7 b 1.8 c |
NC NC |
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MP2=FULL | 0.0 a 21.4 b -0.6 c |
0.0 a 2.9 c |
0.0 a 4.6 c |
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MP3 | 0.0 a 10.6 c |
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MP3=FULL | 0.0 a 26.8 b 10.5 c |
0.0 a 13.6 c |
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B2PLYP | 0.0 a 4.8 c |
0.0 a 28.9 b 12.1 c |
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B2PLYP=FULLultrafine | 0.0 a 4.8 c |
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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 21.8 c |
0.0 a 10.4 c |
0.0 a 26.4 c |
0.0 a 13.2 c |
0.0 a 30.3 c |
0.0 a 30.7 c |
0.0 a 32.6 b 20.0 c |
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density functional | B1B95 | 0.0 a 34.9 b 16.8 c |
0.0 a 24.9 b 5.9 c |
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B3LYP | 0.0 a 15.8 c |
0.0 a 5.0 c |
0.0 a 17.6 c |
0.0 a 6.7 c |
0.0 a 21.1 c |
0.0 a 21.0 c |
0.0 a 30.3 b 14.8 c |
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PBEPBE | 0.0 a 16.3 c |
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Moller Plesset perturbation | MP2 | 0.0 a 8.5 c |
0.0 a -2.6 c |
0.0 a 10.3 c |
0.0 a 13.7 c |
0.0 a 13.8 c |
0.0 a 27.2 b 5.5 c |
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 29.7 b 93.8 c |
0.0 a 28.0 b 82.2 c |
0.0 a 28.0 b 82.2 c |
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MP2FC// B3LYP/6-31G* | 0.0 a 26.3 b 1.8 c |
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MP2FC// MP2FC/6-31G* | 0.0 a 6.2 c |
0.0 a 6.2 c |
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Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 31.4 b |
0.0 a 31.4 b |
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CCSD(T)// HF/6-31G* | 0.0 a 30.5 b |
0.0 a 30.5 b |
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CCSD// MP2FC/6-31G* | 0.0 a 16.9 c |
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CCSD(T)// MP2FC/6-31G* | 0.0 a 15.1 c |