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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 | 694053 | 1,2,3,6-Tetrahydropyridine | ![]() |
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b | C5H9N | 630182 | Propanenitrile, 2,2-dimethyl- | 0.0 | ![]() |
c | C5H9N | 18936179 | Butanenitrile, 2-methyl- | 5.7 | ![]() |
d | C5H9N | 110598 | Pentanenitrile | 14.4 | ![]() |
semi-empirical | AM1 | 5.5 a 0.0 b -13.3 c -26.2 d |
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PM3 | -3.1 a 0.0 b 3.4 c -0.3 d |
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MNDOd | -28.0 a 0.0 b -19.8 c -34.9 d |
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composite | G1 | 101.4 a 0.0 b 15.7 c 21.5 d |
G2MP2 | 97.3 a 0.0 b 15.8 c 20.8 d |
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G2 | 98.5 a 0.0 b 15.6 c 20.6 d |
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G3 | 98.8 a 0.0 b 15.8 c 20.6 d |
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G3B3 | 96.3 a 0.0 b 16.1 c 20.5 d |
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G3MP2 | 96.2 a 0.0 b 15.4 c 19.9 d |
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G4 | 94.7 a 0.0 b 16.1 c 20.3 d |
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Group additivity | gaw | 2.0 c 10.0 d |
molecular mechanics | MM3 | 62.4 a 0.0 b 8.5 c 7.9 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 | 64.7 a 0.0 b 5.6 c 3.2 d |
114.7 a 0.0 b 13.8 c 15.9 d |
114.7 a 0.0 b 13.8 c 15.9 d |
83.4 a 0.0 b 7.4 c 5.3 d |
100.3 a 0.0 b 6.3 c 3.5 d |
94.7 a 0.0 b 6.5 c 3.8 d |
89.7 a 0.0 b 6.8 c 4.3 d |
104.4 a 0.0 b 6.8 c 3.8 d |
98.2 a 0.0 b 6.9 c 4.4 d |
96.9 a 0.0 b 6.1 c 3.5 d |
94.1 a 0.0 b 6.4 c 3.7 d |
98.3 a 0.0 b 7.1 c 4.7 d |
94.2 a 0.0 b 6.7 c 3.8 d |
0.0 b 5.9 c 2.8 d |
87.4 a 0.0 b 6.4 c 3.4 d |
93.2 a 0.0 b 5.8 c 2.7 d |
0.0 b 5.9 c 2.8 d |
93.2 a 0.0 b 5.8 c |
density functional | LSDA | 0.3 a 0.0 b 7.1 c |
39.0 a 0.0 b 14.3 c |
39.0 a 0.0 b 14.3 c |
13.9 a 0.0 b 9.6 c |
13.8 a 0.0 b 9.6 c |
8.6 a 0.0 b 9.4 c |
6.1 a 0.0 b 10.2 c |
22.2 a 0.0 b 10.0 c |
16.0 a 0.0 b 10.3 c |
6.6 a 0.0 b 10.7 c |
2.4 a 0.0 b 8.7 c |
9.6 a 0.0 b 9.3 c |
-2.4 a 0.0 b 9.7 c |
9.6 a 0.0 b 9.3 c |
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BLYP | 0.0 b 5.1 c 4.2 d |
105.7 a 0.0 b 9.0 c 9.5 d |
84.5 a 0.0 b 5.5 c 3.5 d |
84.9 a 0.0 b 5.3 c 3.4 d |
79.7 a 0.0 b 5.2 c 3.2 d |
77.8 a 0.0 b 5.6 c 3.2 d |
85.9 a 0.0 b 5.0 c 2.5 d |
79.8 a 0.0 b 6.3 c 5.1 d |
72.5 a 0.0 b 4.2 c 1.3 d |
83.1 a 0.0 b 4.3 c 1.4 d |
69.4 a 0.0 b 5.0 c 2.2 d |
83.1 a 0.0 b 4.3 c 1.4 d |
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B1B95 | 51.0 a 0.0 b 5.4 c 4.3 d |
87.8 a 0.0 b 13.3 c 17.1 d |
87.8 a 0.0 b 13.3 c 17.1 d |
62.2 a 0.0 b 6.9 c 6.2 d |
64.8 a 0.0 b 6.4 c 5.6 d |
60.5 a 0.0 b 6.4 c 5.6 d |
58.0 a 0.0 b 6.7 c 5.9 d |
71.7 a 0.0 b 6.7 c 5.7 d |
65.6 a 0.0 b 7.0 c 6.3 d |
59.7 a 0.0 b 6.7 c 6.1 d |
55.8 a 0.0 b 5.6 c 4.0 d |
59.9 a 0.0 b 6.3 c 5.0 d |
50.1 a 0.0 b 6.4 c 5.1 d |
0.0 b 5.3 d |
59.9 a 0.0 b 6.3 c 5.0 d |
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B3LYP | 55.0 a 0.0 b 5.5 c 4.6 d |
97.9 a 0.0 b 10.8 c 12.2 d |
97.9 a 0.0 b 10.8 c 12.2 d |
73.6 a 0.0 b 6.2 c 4.5 d |
76.4 a 0.0 b 5.9 c 4.2 d |
71.0 a 0.0 b 5.9 c 4.2 d |
68.3 a 0.0 b 6.3 c 4.3 d |
82.9 a 0.0 b 5.7 c 3.3 d |
76.9 a 0.0 b 6.0 c 4.0 d |
71.6 a 0.0 b 6.7 c 5.4 d |
0.0 b 6.0 c 4.0 d |
76.5 a 0.0 b 6.0 c 3.8 d |
65.3 a 0.0 b 5.1 c 2.6 d |
73.7 a 0.0 b 5.3 c 2.8 d |
0.0 b 5.8 c 3.6 d |
71.6 a 0.0 b 5.5 c 3.1 d |
73.7 a 0.0 b 5.3 c 2.8 d |
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B3LYPultrafine | 76.3 a 0.0 b 5.8 c 4.1 d |
71.5 a 0.0 b 5.4 c 3.1 d |
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B3PW91 | 0.0 b 5.3 c 3.7 d |
84.2 a 0.0 b 12.1 c 14.1 d |
84.2 a 0.0 b 12.1 c 14.1 d |
60.0 a 0.0 b 6.4 c 4.5 d |
61.3 a 0.0 b 5.9 c 4.0 d |
55.9 a 0.0 b 5.9 c 4.1 d |
52.8 a 0.0 b 6.3 c 4.3 d |
66.5 a 0.0 b 6.2 c |
60.4 a 0.0 b 6.4 c 4.6 d |
55.9 a 0.0 b 6.3 c 4.8 d |
51.4 a 0.0 b 5.4 c 2.9 d |
56.5 a 0.0 b 5.3 c 2.7 d |
46.2 a 0.0 b 5.7 c 3.4 d |
56.5 a 0.0 b 5.3 c 2.7 d |
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mPW1PW91 | 43.4 a 0.0 b 5.8 c 4.5 d |
79.5 a 0.0 b 13.1 c 16.0 d |
79.7 a 0.0 b 13.0 c 15.9 d |
55.3 a 0.0 b 7.0 c 5.7 d |
57.2 a 0.0 b 6.5 c 5.2 d |
51.7 a 0.0 b 6.6 c 5.4 d |
48.6 a 0.0 b 7.0 c 5.7 d |
62.4 a 0.0 b 6.9 c 5.1 d |
56.5 a 0.0 b 7.1 c 5.8 d |
52.0 a 0.0 b 6.8 c 5.7 d |
47.5 a 0.0 b 6.1 c 4.2 d |
52.5 a 0.0 b 5.9 c 3.9 d |
42.6 a 0.0 b 6.4 c 4.5 d |
52.5 a 0.0 b 5.9 c 3.9 d |
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M06-2X | 89.7 a 0.0 b 17.0 c 22.6 d |
76.1 a 0.0 b 10.7 c 12.8 d |
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PBEPBE | 0.0 b 5.5 c 5.0 d |
83.2 a 0.0 b 11.8 c 14.4 d |
83.2 a 0.0 b 11.8 c 14.4 d |
62.0 a 0.0 b 6.6 c 5.7 d |
60.7 a 0.0 b 6.3 c 5.3 d |
55.3 a 0.0 b 6.3 c 5.3 d |
53.4 a 0.0 b 6.8 c 5.6 d |
66.0 a 0.0 b 6.3 c 4.7 d |
60.0 a 0.0 b 6.7 c 5.6 d |
54.5 a 0.0 b 6.8 c 6.3 d |
49.6 a 0.0 b 5.5 c 3.8 d |
56.1 a 0.0 b 5.8 c 4.2 d |
45.2 a 0.0 b 6.1 c 4.5 d |
56.1 a 0.0 b 5.8 c 4.2 d |
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PBEPBEultrafine | 60.5 a 0.0 b 6.1 c 5.2 d |
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PBE1PBE | 54.6 a 0.0 b 6.9 c 5.9 d |
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HSEh1PBE | 79.1 a 0.0 b 13.3 c 16.7 d |
56.5 a 0.0 b 6.9 c 6.0 d |
47.9 a 0.0 b 7.4 c 6.6 d |
52.0 a 0.0 b 6.5 c 5.0 d |
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TPSSh | 70.2 a 0.0 b 6.1 c 4.8 d |
61.6 a 0.0 b 6.3 c 5.0 d |
65.7 a 0.0 b 6.3 c 5.4 d |
65.5 a 0.0 b 5.4 c 3.4 d |
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wB97X-D | 91.4 a 0.0 b 13.7 c 18.6 d |
68.2 a 0.0 b 8.1 c 9.4 d |
59.9 a 0.0 b 8.7 c 10.1 d |
69.2 a 0.0 b 8.7 c 10.4 d |
69.2 a 0.0 b 8.6 c 9.9 d |
59.9 a 0.0 b 8.7 c 10.1 d |
66.4 a 0.0 b 7.8 c 8.6 d |
64.7 a 0.0 b 7.9 c 8.9 d |
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B97D3 | 101.6 a 0.0 b 14.0 c 18.9 d |
78.6 a 0.0 b 8.8 c 10.6 d |
70.7 a 0.0 b 9.2 c 10.7 d |
77.3 a 0.0 b 9.0 c 10.5 d |
73.5 a 0.0 b 9.1 c 10.6 d |
77.7 a 0.0 b 8.7 c 10.0 d |
74.9 a 0.0 b 8.1 c 9.0 d |
73.1 a 0.0 b 8.3 c 9.4 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 | 0.0 b 9.4 c 10.5 d |
178.1 a 0.0 b 20.2 c 27.2 d |
178.1 a 0.0 b 20.2 c 27.1 d |
154.7 a 0.0 b 15.9 c 19.9 d |
117.5 a 0.0 b 16.4 c 20.4 d |
112.8 a 0.0 b 15.8 c 19.9 d |
120.8 a 0.0 b 17.5 c 21.9 d |
112.5 a 0.0 b 16.6 c 21.4 d |
a c d |
112.0 a 0.0 b 18.2 c 24.3 d |
110.3 a 0.0 b 15.4 c 19.2 d |
0.0 b 19.4 d |
0.0 b 20.4 d |
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MP2=FULL | 118.0 a 0.0 b 16.9 c 21.3 d |
120.4 a 0.0 b 17.9 c 22.5 d |
112.0 a 0.0 b 17.0 c 21.9 d |
0.0 b 21.8 d |
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MP3 | 87.0 a 0.0 b 11.9 c 12.8 d |
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MP3=FULL | 87.7 a 0.0 b 12.4 c 13.6 d |
78.5 a 0.0 b 13.5 c 16.0 d |
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B2PLYP | 93.8 a 0.0 b 9.7 c 10.2 d |
85.2 a 0.0 b 9.0 c 9.1 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 | ||
Quadratic configuration interaction | QCISD | NC |
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Coupled Cluster | CCD | 0.0 b 13.3 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 75.6 a 0.0 b 8.9 c 8.4 d |
98.3 a 0.0 b 9.5 c 9.0 d |
71.7 a 0.0 b 7.9 c 6.1 d |
100.6 a 0.0 b 8.4 c 6.5 d |
73.2 a 0.0 b 7.3 c 5.6 d |
73.3 a 0.0 b 7.5 c 5.8 d |
94.2 a 0.0 b 5.8 c 2.6 d |
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density functional | B1B95 | 51.7 a 0.0 b 7.7 c 8.8 d |
57.0 a 0.0 b 8.9 c 10.5 d |
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B3LYP | 68.8 a 0.0 b 8.0 c 8.7 d |
75.3 a 0.0 b 9.1 c 10.2 d |
61.6 a 0.0 b 7.0 c 6.1 d |
75.4 a 0.0 b 7.8 c 7.2 d |
62.5 a 0.0 b 6.8 c 6.5 d |
62.6 a 0.0 b 6.8 c 6.4 d |
72.4 a 0.0 b 5.4 c 2.9 d |
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PBEPBE | 55.0 a 0.0 b 6.0 c 4.4 d |
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Moller Plesset perturbation | MP2 | 158.3 a 0.0 b 18.3 c 25.1 d |
123.4 a 0.0 b 20.1 c 27.0 d |
150.6 a 0.0 b 20.1 c 27.0 d |
119.6 a 0.0 b 21.9 c 29.0 d |
158.0 a 0.0 b 17.3 c 24.0 d |
158.6 a 0.0 b 17.6 c 24.4 d |
96.0 a 0.0 b 15.2 c 20.0 d |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
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Moller Plesset perturbation | MP2FC// HF/6-31G* | 236.2 a 0.0 b 57.5 c 55.3 d |
195.3 a 0.0 b 42.2 c 41.3 d |
195.3 a 0.0 b 42.2 c 41.3 d |
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MP2FC// B3LYP/6-31G* | 106.4 a 0.0 b 15.0 c 18.3 d |
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MP2FC// MP2FC/6-31G* | 100.8 a 0.0 b 17.3 c 23.1 d |