Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C7H16 | 142825 | heptane | ||
b | C7H16 | 589344 | 3-methylhexane | ||
c | C7H16 | 591764 | 2-methylhexane |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 8.3 b 3.2 c |
0.0 a 3.1 b -1.9 c |
0.0 a -1.9 c |
0.0 a 7.5 b 1.9 c |
0.0 a 9.0 b 3.0 c |
0.0 a 8.8 b 2.9 c |
0.0 a 8.8 b 2.7 c |
0.0 a 9.0 b 2.8 c |
0.0 a 8.6 b 2.6 c |
0.0 a 9.1 b 3.1 c |
0.0 a 2.9 c |
0.0 a 8.9 b 2.8 c |
0.0 a 9.1 b 3.0 c |
0.0 a 9.6 b 3.3 c |
0.0 a 9.1 b 2.9 c |
NC NC |
0.0 a 3.3 c |
density functional | LSDA | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
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BLYP | NC NC |
0.0 a 2.3 b -1.8 c |
0.0 a -1.8 c |
0.0 a 5.0 b 0.5 c |
0.0 a 5.7 b 1.0 c |
0.0 a 5.5 b 0.9 c |
0.0 a 6.2 b 1.1 c |
0.0 a 6.7 b 1.5 c |
0.0 a 6.1 b 1.0 c |
0.0 a 5.0 b 0.3 c |
0.0 a 5.9 b 0.9 c |
0.0 a 6.6 b |
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B1B95 | 0.0 a 4.9 b -7.9 c |
0.0 a -3.8 b -5.8 c |
0.0 a -5.8 c |
0.0 a 4.2 b 1.1 c |
0.0 a 2.5 b -0.9 c |
0.0 a 1.2 b -2.1 c |
0.0 a 2.0 b -1.5 c |
0.0 a 2.4 b -0.8 c |
0.0 a 2.1 b -1.1 c |
0.0 a 0.6 b |
0.0 a 1.0 b -2.7 c |
0.0 a 2.7 b -1.0 c |
0.0 a -1.0 c |
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B3LYP | 0.0 a 4.7 b 1.0 c |
0.0 a 1.0 b -2.8 c |
0.0 a -2.8 c |
0.0 a 4.4 b 0.1 c |
0.0 a 5.3 b 0.7 c |
0.0 a 5.0 b 0.5 c |
0.0 a 5.5 b 0.6 c |
0.0 a 5.7 b 0.8 c |
0.0 a 5.1 b 0.3 c |
0.0 a 4.7 b 0.2 c |
0.0 a 5.4 b 0.5 c |
0.0 a 5.3 b 0.5 c |
0.0 a 5.8 b 0.8 c |
0.0 a -0.0 c |
0.0 a 5.7 b 0.6 c |
0.0 a 0.8 c |
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B3LYPultrafine | NC NC |
0.0 a 5.8 b 1.0 c |
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B3PW91 | NC NC |
0.0 a 0.1 b -3.6 c |
0.0 a -3.6 c |
0.0 a 4.2 b 0.0 c |
0.0 a 5.1 b 0.6 c |
0.0 a 4.7 b 0.4 c |
0.0 a 4.9 b 0.3 c |
0.0 a 4.9 b 0.4 c |
0.0 a 4.3 b -0.1 c |
0.0 a 4.7 b 0.3 c |
0.0 a 5.1 b 0.5 c |
0.0 a 5.4 b 0.6 c |
0.0 a 0.6 c |
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mPW1PW91 | 0.0 a 5.0 b 1.1 c |
0.0 a -8.1 b -11.3 c |
0.0 a -11.3 c |
0.0 a -3.5 b -7.4 c |
0.0 a -2.6 b -6.6 c |
0.0 a -2.9 b -6.9 c |
0.0 a -2.6 b -6.9 c |
0.0 a -2.6 b -6.8 c |
0.0 a 3.2 b -0.9 c |
0.0 a 3.7 b -0.3 c |
0.0 a -2.7 b -7.0 c |
0.0 a -2.1 b -6.5 c |
0.0 a -6.5 c |
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M06-2X | 0.0 a -16.4 b -17.1 c |
0.0 a -3.7 b -5.8 c |
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PBEPBE | NC NC |
0.0 a -2.2 b -5.0 c |
0.0 a -5.0 c |
0.0 a 1.9 b -1.6 c |
0.0 a 2.7 b -1.1 c |
0.0 a 2.3 b -1.3 c |
0.0 a 2.8 b -1.3 c |
0.0 a 2.9 b -1.1 c |
0.0 a 2.2 b -1.7 c |
0.0 a 2.1 b -1.5 c |
0.0 a 2.6 b -1.3 c |
0.0 a 3.1 b -1.1 c |
0.0 a -1.1 c |
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PBE1PBE | 0.0 a 2.9 b -0.9 c |
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HSEh1PBE | 0.0 a -2.6 b -5.5 c |
0.0 a 2.7 b |
0.0 a 2.6 b -1.4 c |
0.0 a 3.0 b -1.1 c |
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TPSSh | 0.0 a 3.9 b -0.0 c |
0.0 a 3.8 b -0.4 c |
0.0 a 3.6 b -0.3 c |
0.0 a 4.4 b 0.1 c |
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wB97X-D | 0.0 a -4.8 b -6.0 c |
0.0 a -0.2 b -2.6 c |
0.0 a 0.0 b -2.7 c |
0.0 a -0.9 b -3.2 c |
0.0 a -0.1 b -2.8 c |
0.0 a 0.0 b -2.7 c |
0.0 a 0.8 b -2.0 c |
0.0 a 0.8 b -2.0 c |
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B97D3 | 0.0 a -5.1 b -7.3 c |
0.0 a -0.9 b -3.5 c |
0.0 a -0.9 b -3.8 c |
0.0 a -1.2 b -4.0 c |
0.0 a -1.1 b -4.2 c |
0.0 a -0.8 b -3.7 c |
0.0 a -0.5 b -3.6 c |
0.0 a -0.7 b -3.7 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a -5.2 b -7.8 c |
0.0 a -7.8 c |
0.0 a -5.1 c |
0.0 a -2.0 b -5.6 c |
0.0 a -5.7 c |
0.0 a -3.6 b -7.1 c |
0.0 a -7.3 c |
0.0 a -7.5 c |
0.0 a -5.2 b -7.9 c |
0.0 a -6.4 c |
0.0 a -8.7 c |
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MP2=FULL | 0.0 a -5.3 b -8.0 c |
0.0 a -8.0 c |
0.0 a -5.3 c |
0.0 a -2.3 b -5.9 c |
0.0 a -6.0 c |
0.0 a -7.0 c |
0.0 a -7.4 c |
0.0 a -7.5 c |
0.0 a -10.0 c |
0.0 a -6.6 c |
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MP3=FULL | 0.0 a 0.5 b -3.5 c |
0.0 a -0.8 b -4.4 c |
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B2PLYP | 0.0 a 2.5 b |
0.0 a 1.9 b -2.2 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a -6.3 c |
0.0 a -6.3 c |
0.0 a -3.6 c |
0.0 a -3.1 c |
0.0 a -3.1 c |
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Coupled Cluster | CCD | 0.0 a -6.2 c |
0.0 a -2.9 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 6.4 b 0.7 c |
0.0 a 7.0 b 0.9 c |
0.0 a 7.8 b 2.0 c |
0.0 a 8.6 b 2.3 c |
0.0 a 7.4 b 1.8 c |
0.0 a 7.2 b 1.8 c |
0.0 a 9.6 b 3.3 c |
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density functional | B1B95 | 0.0 a -3.2 c |
0.0 a -3.2 c |
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B3LYP | 0.0 a 2.7 b -1.5 c |
0.0 a 2.7 b -1.8 c |
0.0 a 4.4 b -0.2 c |
0.0 a 4.8 b -0.2 c |
0.0 a 3.2 b -0.8 c |
0.0 a 3.2 b -0.7 c |
0.0 a 5.8 b 0.7 c |
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PBEPBE | 0.0 a 3.0 b -1.3 c |
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Moller Plesset perturbation | MP2 | 0.0 a -5.9 b -8.1 c |
0.0 a -5.3 b -8.3 c |
0.0 a -6.4 b -8.7 c |
0.0 a -5.9 b -9.1 c |
0.0 a -6.3 b -8.4 c |
0.0 a -6.5 b -8.6 c |
0.0 a -4.7 b -7.3 c |