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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 | C5H9N | 110598 | Pentanenitrile | ![]() |
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b | C5H9N | 630182 | Propanenitrile, 2,2-dimethyl- | ![]() |
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c | C5H9N | 694053 | 1,2,3,6-Tetrahydropyridine | ![]() |
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d | C5H9N | 18936179 | Butanenitrile, 2-methyl- | 0.0 | ![]() |
composite | G1 | -15.6 b 90.7 c 0.0 d |
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G2MP2 | -15.7 b 86.6 c 0.0 d |
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G3B3 | -16.2 b 85.1 c 0.0 d |
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 | -2.3 a -5.8 b 64.2 c 0.0 d |
2.0 a -13.6 b 105.3 c 0.0 d |
2.0 a -13.6 b 105.3 c 0.0 d |
-2.2 a -7.3 b 80.8 c 0.0 d |
-2.8 a -6.2 b 99.1 c 0.0 d |
-2.6 a -6.4 b 93.2 c 0.0 d |
-2.5 a -6.7 b 87.9 c 0.0 d |
-3.0 a -6.7 b 102.5 c 0.0 d |
-2.5 a -6.9 b 96.3 c 0.0 d |
-2.6 a -6.1 b 95.7 c 0.0 d |
-2.7 a -6.4 b 92.7 c 0.0 d |
-2.4 a -7.0 b 96.3 c 0.0 d |
-2.9 a -6.7 b 92.5 c 0.0 d |
-3.1 a -5.9 b 0.0 d |
-3.0 a -6.3 b 85.9 c 0.0 d |
-3.1 a -5.8 b 92.3 c 0.0 d |
-3.1 a -5.9 b 0.0 d |
-5.8 b 92.4 c 0.0 d |
density functional | LSDA | -7.6 b -1.7 c 0.0 d |
-14.5 b 29.1 c 0.0 d |
-14.5 b 29.1 c 0.0 d |
-9.9 b 8.9 c 0.0 d |
-10.0 b 9.1 c 0.0 d |
-9.7 b 4.0 c 0.0 d |
-10.5 b 0.8 c 0.0 d |
-10.4 b 16.9 c 0.0 d |
-10.6 b 10.5 c 0.0 d |
-11.1 b 0.8 c 0.0 d |
-9.1 b -1.4 c 0.0 d |
-9.6 b 5.3 c 0.0 d |
-10.0 b -7.3 c 0.0 d |
-9.6 b 5.3 c 0.0 d |
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BLYP | -0.7 a -5.6 b 0.0 d |
0.6 a -9.2 b 101.0 c 0.0 d |
-1.9 a -5.7 b 83.8 c 0.0 d |
-1.8 a -5.6 b 84.5 c 0.0 d |
-1.9 a -5.4 b 79.4 c 0.0 d |
-2.3 a -5.7 b 77.2 c 0.0 d |
-2.4 a -5.1 b 85.8 c 0.0 d |
-1.2 a -6.6 b 78.3 c 0.0 d |
-2.8 a -4.5 b 73.3 c 0.0 d |
-2.9 a -4.5 b 83.7 c 0.0 d |
-2.7 a -5.1 b 69.4 c 0.0 d |
-2.9 a -4.5 b 83.7 c 0.0 d |
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B1B95 | -0.8 a -5.8 b 50.7 c 0.0 d |
3.8 a -13.5 b 78.8 c 0.0 d |
3.8 a -13.5 b 78.8 c 0.0 d |
-0.7 a -7.2 b 60.1 c 0.0 d |
-0.7 a -6.6 b 63.4 c 0.0 d |
-0.7 a -6.5 b 59.2 c 0.0 d |
-0.7 a -6.8 b 56.4 c 0.0 d |
-0.9 a -6.8 b 70.0 c 0.0 d |
-0.6 a -7.1 b 63.7 c 0.0 d |
-0.4 a -6.9 b 58.1 c 0.0 d |
-1.5 a -5.9 b 55.3 c 0.0 d |
-1.3 a -6.6 b 58.6 c 0.0 d |
-1.2 a -6.5 b 48.8 c 0.0 d |
NC NC |
-1.3 a -6.6 b 58.6 c 0.0 d |
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B3LYP | -0.7 a -5.9 b 54.5 c 0.0 d |
1.5 a -10.9 b 91.5 c 0.0 d |
1.5 a -10.9 b 91.5 c 0.0 d |
-1.7 a -6.3 b 72.3 c 0.0 d |
-1.7 a -6.1 b 75.4 c 0.0 d |
-1.7 a -6.0 b 70.1 c 0.0 d |
-1.9 a -6.4 b 67.0 c 0.0 d |
-2.5 a -5.8 b 82.0 c 0.0 d |
-1.9 a -6.1 b 75.9 c 0.0 d |
-1.1 a -6.9 b 69.9 c 0.0 d |
-1.9 a -6.1 b 0.0 d |
-2.2 a -6.1 b 75.4 c 0.0 d |
-2.4 a -5.3 b 65.2 c 0.0 d |
-2.4 a -5.4 b 73.4 c 0.0 d |
-2.3 a -5.9 b 0.0 d |
-2.3 a -5.6 b 71.0 c 0.0 d |
-2.4 a -5.4 b 73.4 c 0.0 d |
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B3LYPultrafine | -1.5 a -5.9 b 75.5 c 0.0 d |
-2.2 a -5.4 b 71.1 c 0.0 d |
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B3PW91 | -1.5 a -5.7 b 0.0 d |
2.1 a -12.1 b 76.5 c 0.0 d |
2.0 a -12.1 b 76.5 c 0.0 d |
-1.8 a -6.5 b 58.4 c 0.0 d |
-1.9 a -6.1 b 60.4 c 0.0 d |
-1.8 a -6.1 b 55.0 c 0.0 d |
-1.9 a -6.4 b 51.5 c 0.0 d |
-6.3 b 65.3 c 0.0 d |
-1.8 a -6.6 b 59.0 c 0.0 d |
-1.5 a -6.6 b 54.6 c 0.0 d |
-2.4 a -5.6 b 51.1 c 0.0 d |
-2.5 a -5.5 b 56.2 c 0.0 d |
-2.4 a -5.8 b 45.4 c 0.0 d |
-2.5 a -5.5 b 56.2 c 0.0 d |
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mPW1PW91 | -1.0 a -6.1 b 42.8 c 0.0 d |
3.0 a -13.1 b 70.8 c 0.0 d |
2.9 a -13.1 b 71.1 c 0.0 d |
-1.2 a -7.1 b 53.2 c 0.0 d |
-1.3 a -6.7 b 55.6 c 0.0 d |
-1.2 a -6.7 b 50.1 c 0.0 d |
-1.3 a -7.1 b 46.6 c 0.0 d |
-1.7 a -7.0 b 60.5 c 0.0 d |
-1.2 a -7.2 b 54.4 c 0.0 d |
-1.0 a -7.0 b 50.1 c 0.0 d |
-1.8 a -6.3 b 46.4 c 0.0 d |
-2.0 a -6.1 b 51.6 c 0.0 d |
-1.8 a -6.4 b 41.3 c 0.0 d |
-2.0 a -6.1 b 51.6 c 0.0 d |
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M06-2X | 5.5 a -17.3 b 77.3 c 0.0 d |
2.1 a -11.0 b 70.5 c 0.0 d |
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PBEPBE | -0.3 a -6.0 b 0.0 d |
2.7 a -11.9 b 75.8 c 0.0 d |
2.7 a -11.9 b 75.8 c 0.0 d |
-0.9 a -6.8 b 60.2 c 0.0 d |
-0.9 a -6.5 b 59.3 c 0.0 d |
-0.9 a -6.5 b 54.0 c 0.0 d |
-1.1 a -7.0 b 51.5 c 0.0 d |
-1.6 a -6.5 b 64.5 c 0.0 d |
-1.0 a -6.9 b 58.3 c 0.0 d |
-0.4 a -7.2 b 52.6 c 0.0 d |
-1.6 a -5.8 b 49.0 c 0.0 d |
-1.6 a -6.1 b 55.2 c 0.0 d |
-1.6 a -6.2 b 44.1 c 0.0 d |
-1.6 a -6.1 b 55.2 c 0.0 d |
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PBEPBEultrafine | -0.8 a -6.3 b 59.4 c 0.0 d |
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PBE1PBE | -0.9 a -7.1 b 52.7 c 0.0 d |
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HSEh1PBE | 3.4 a -13.4 b 70.2 c 0.0 d |
-0.8 a -7.1 b 54.6 c 0.0 d |
-0.8 a -7.5 b 45.5 c 0.0 d |
-1.4 a -6.6 b 50.5 c 0.0 d |
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TPSSh | -1.2 a -6.3 b 69.2 c 0.0 d |
-1.3 a -6.5 b 60.3 c 0.0 d |
-0.8 a -6.6 b 64.4 c 0.0 d |
-1.9 a -5.7 b 65.1 c 0.0 d |
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wB97X-D | 4.8 a -13.9 b 82.0 c 0.0 d |
1.2 a -8.5 b 65.0 c 0.0 d |
1.4 a -9.0 b 56.1 c 0.0 d |
1.7 a -9.0 b 65.4 c 0.0 d |
1.2 a -9.0 b 65.5 c 0.0 d |
1.4 a -9.0 b 56.1 c 0.0 d |
0.8 a -8.3 b 63.5 c 0.0 d |
0.9 a -8.4 b 61.7 c 0.0 d |
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B97D3 | 5.0 a -14.0 b 92.1 c 0.0 d |
1.7 a -9.1 b 74.6 c 0.0 d |
1.5 a -9.4 b 66.4 c 0.0 d |
1.5 a -9.2 b 73.2 c 0.0 d |
1.5 a -9.2 b 69.3 c 0.0 d |
1.2 a -8.9 b 73.9 c 0.0 d |
0.9 a -8.3 b 71.8 c 0.0 d |
1.0 a -8.5 b 69.7 c 0.0 d |
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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 | 1.2 a -9.7 b 0.0 d |
7.0 a -20.0 b 162.4 c 0.0 d |
7.0 a -20.0 b 162.4 c 0.0 d |
3.9 a -15.8 b 143.9 c 0.0 d |
4.1 a -16.3 b 106.2 c 0.0 d |
4.2 a -15.7 b 102.1 c 0.0 d |
4.3 a -17.5 b 108.2 c 0.0 d |
4.7 a -16.7 b 100.9 c 0.0 d |
5.9 a 91.6 c 0.0 d |
5.9 a -18.2 b 98.9 c 0.0 d |
3.8 a -15.4 b 99.9 c 0.0 d |
NC NC |
NC NC |
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MP2=FULL | 4.4 a -16.8 b 106.1 c 0.0 d |
4.6 a -17.8 b 107.4 c 0.0 d |
4.9 a -17.0 b 100.1 c 0.0 d |
NC NC |
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MP3 | 0.9 a -11.8 b 80.2 c 0.0 d |
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MP3=FULL | 1.2 a -12.3 b 80.3 c 0.0 d |
2.5 a -13.4 b 70.1 c 0.0 d |
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B2PLYP | 0.5 a -9.8 b 89.1 c 0.0 d |
0.2 a -9.1 b 81.3 c 0.0 d |
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B2PLYP=FULLultrafine | 0.7 a 89.2 c 0.0 d |
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Coupled Cluster | CCD | NC NC |
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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 | -0.4 a -8.7 b 71.6 c 0.0 d |
-0.5 a -9.4 b 93.8 c 0.0 d |
-1.8 a -7.8 b 68.8 c 0.0 d |
-1.8 a -8.3 b 97.3 c 0.0 d |
-1.6 a -7.3 b 70.6 c 0.0 d |
-1.6 a -7.4 b 70.6 c 0.0 d |
-3.2 a -5.8 b 93.4 c 0.0 d |
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density functional | B1B95 | 1.3 a -7.8 b 48.9 c 0.0 d |
1.7 a -9.0 b 53.2 c 0.0 d |
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B3LYP | 0.7 a -8.2 b 65.6 c 0.0 d |
1.0 a -9.2 b 71.2 c 0.0 d |
-0.9 a -7.2 b 59.5 c 0.0 d |
-0.6 a -8.0 b 72.7 c 0.0 d |
-0.3 a -7.1 b 60.5 c 0.0 d |
-0.3 a -7.1 b 60.7 c 0.0 d |
-2.5 a -5.5 b 72.0 c 0.0 d |
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PBEPBE | -1.5 a -6.3 b 54.0 c 0.0 d |
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Moller Plesset perturbation | MP2 | 6.8 a -18.2 b 145.0 c 0.0 d |
7.0 a -19.9 b 108.5 c 0.0 d |
7.0 a -20.1 b 135.6 c 0.0 d |
7.1 a -21.8 b 102.8 c 0.0 d |
6.8 a -17.4 b 145.6 c 0.0 d |
6.9 a -17.7 b 145.9 c 0.0 d |
4.8 a -15.3 b 85.9 c 0.0 d |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | -57.4 b 183.7 c 0.0 d |
-42.1 b 158.2 c 0.0 d |
-42.1 b 158.2 c 0.0 d |
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MP2FC// B3LYP/6-31G* | -15.1 b 96.3 c 0.0 d |
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MP2FC// MP2FC/6-31G* | -17.1 b 88.6 c 0.0 d |
-14.8 b 83.2 c 0.0 d |
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Coupled Cluster | CCSD// MP2FC/6-31G* | -10.4 b 71.2 c 0.0 d |
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CCSD(T)// MP2FC/6-31G* | -11.7 b 72.9 c 0.0 d |