IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C4H7Cl
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH2CHCHClCH3 | 563520 | 1-Butene, 3-chloro- | ||
b | CH2ClCHCHCH3 | 591979 | 2-Butene, 1-chloro- | ||
c | CH2CHCH2CH2Cl | 927731 | 1-Butene, 4-chloro- | ||
d | CH2CClCH2CH3 | 2211703 | 1-Butene, 2-chloro- | ||
e | CH3CClCHCH3 | 4628211 | 2-Butene, 2-chloro-, (Z)- | ||
f | CH3CClCHCH3 | 4894615 | 2-Butene, 2-chloro-, (E)- | ||
g | CHClCHCH2CH3 | 7611861 | (Z)-1-Chloro-1-butene | ||
h | CHClCHCH2CH3 | 7611872 | (E)-1-Chloro-1-butene |
composite | G3B3 | NC NC NC NC NC 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -9.0 b 9.3 c -6.5 d -26.2 e -20.9 f -2.1 g -6.5 h |
0.0 a 3.6 b 13.4 c 15.3 d 2.9 e 7.7 f 27.0 g 23.2 h |
0.0 a 1.0 b 9.0 c 4.5 d -7.6 e -2.2 f 11.3 g 7.0 h |
0.0 a -2.8 b 12.1 c 13.0 d -2.5 e 2.7 f 22.2 g 18.8 h |
0.0 a -4.9 b 7.1 c 2.4 d -11.4 e -5.9 f 8.1 g 4.1 h |
0.0 a -4.6 b 7.3 c 2.4 d -11.4 e -5.8 f 8.3 g 4.6 h |
0.0 a -3.2 b 7.0 c 5.2 d -7.3 e -1.5 f 12.0 g 8.0 h |
0.0 a -3.9 b 7.0 c 5.6 d -7.2 e -1.6 f 12.2 g 8.4 h |
0.0 a -3.4 b 7.3 c 6.1 d -6.4 e -0.9 f 13.0 g 9.4 h |
0.0 a -5.3 b 7.3 c 1.0 d -12.3 e -7.2 f 7.2 g 3.7 h |
0.0 a 7.2 c 3.8 d -8.4 e -2.8 f 11.2 g 7.4 h |
0.0 a -3.4 b 6.6 c 6.2 d -6.0 e -0.2 f 13.2 g 9.2 h |
0.0 a -3.8 b 7.3 c 4.0 d -9.5 e -3.6 f 10.4 g 7.0 h |
0.0 a -4.5 b 6.5 c 3.4 d -8.8 e -3.3 f 10.1 g 6.4 h |
0.0 a -2.7 b 7.3 c 6.6 d -4.5 e 1.0 f 14.5 g 11.1 h |
0.0 a -4.6 b 6.4 c 4.1 d -8.2 e -2.7 f 10.8 g 7.1 h |
0.0 a -4.6 b 6.4 c 4.0 d -8.2 e -2.7 f 10.8 g 7.1 h |
density functional | LSDA | 0.0 a -9.3 b 11.2 c -14.3 d -37.3 e -31.8 f -7.7 g -8.1 h |
0.0 a 17.4 c 1.4 d -16.5 e -9.4 f 18.0 g 20.0 h |
0.0 a 2.1 b 12.5 c -9.4 d -26.6 e -19.8 f 1.7 g 3.4 h |
0.0 a -3.0 b 16.2 c -2.7 d -22.7 e -16.5 f 10.7 g 12.6 h |
0.0 a -5.0 b 11.6 c -12.9 d -32.4 e -26.0 f -3.0 g -1.6 h |
0.0 a -4.9 b 11.5 c -13.3 d -32.5 e -26.1 f -3.2 g -1.4 h |
0.0 a -3.5 b 12.1 c -10.8 d -28.8 e -22.2 f 0.3 g 1.4 h |
0.0 a -2.8 b 12.6 c -9.6 d -27.1 e -20.5 f 1.4 g 3.0 h |
0.0 a -2.4 b 12.9 c -9.5 d -27.0 e -20.6 f 2.1 g 3.9 h |
0.0 a -4.6 b 12.0 c -15.3 d -34.1 e -28.1 f -4.1 g -2.1 h |
0.0 a -3.6 b 11.2 c -13.6 d -32.1 e -25.4 f -2.9 g -0.9 h |
0.0 a -4.1 b 11.3 c -13.6 d -31.3 e -24.8 f -2.4 g -0.5 h |
0.0 a -3.2 b 11.6 c -12.2 d -28.6 e -22.1 f 0.2 g 2.5 h |
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BLYP | 0.0 a -9.3 b 12.3 c -7.7 d -28.2 e -23.6 f -2.3 g -6.5 h |
0.0 a -0.9 b 16.8 c 10.6 d -5.1 e -0.4 f 22.4 g 19.0 h |
0.0 a -2.6 b 12.2 c 1.1 d -14.6 e -9.6 f 8.2 g 4.4 h |
0.0 a -6.5 b 16.5 c 8.3 d -9.6 e -4.8 f 18.0 g 14.8 h |
0.0 a -8.1 b 11.2 c -2.1 d -20.1 e -15.1 f 4.2 g 0.7 h |
0.0 a -7.9 b 9.9 c -2.2 d -19.9 e -14.7 f 4.2 g 0.8 h |
0.0 a -6.6 b 11.4 c 0.4 d -16.1 e -10.7 f 7.6 g 3.7 h |
0.0 a -7.1 b 10.4 c 0.7 d -16.0 e -11.0 f 7.3 g 3.7 h |
0.0 a -6.5 b 11.9 c 1.0 d -15.3 e -10.3 f 8.0 g 4.5 h |
0.0 a -7.5 b 11.6 c -4.2 d -21.3 e -16.5 f 3.4 g 0.3 h |
0.0 a -6.5 b 10.6 c -2.8 d -19.4 e -13.8 f 3.9 g 0.9 h |
NC NC NC NC NC NC NC |
0.0 a 10.9 c -1.1 d -15.7 e -10.5 f 7.0 g 4.0 h |
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B1B95 | 0.0 a -23.1 b 10.9 c -10.7 d -31.2 e -27.0 f -5.3 g -8.0 h |
0.0 a 2.1 b 10.6 c -3.7 d -17.9 e -11.9 f 5.1 g 3.7 h |
0.0 a -0.8 b 13.9 c 2.5 d -15.3 e -9.4 f 12.9 g 12.2 h |
0.0 a -6.6 b 9.1 c -7.1 d -24.6 e -18.7 f -0.7 g -1.7 h |
0.0 a 20.3 b 9.3 c -7.4 d -24.9 e -18.8 f -0.7 g -1.6 h |
0.0 a -3.5 b 9.5 c -5.1 d -21.7 e -15.5 f 1.9 g 1.0 h |
0.0 a -2.6 b 9.8 c -4.4 d -20.8 e -14.8 f 2.5 g 1.9 h |
0.0 a -2.2 b 10.2 c -4.3 d -20.4 e -14.4 f 3.5 g 2.7 h |
0.0 a -6.3 b 9.2 c -9.5 d -26.4 e -20.9 f -1.6 g -2.6 h |
0.0 a -5.1 b 8.9 c -7.9 d -24.5 e -17.9 f 0.4 g -0.8 h |
0.0 a -6.1 b 8.6 c -7.8 d -23.5 e -17.5 f 0.6 g -0.6 h |
NC NC NC NC NC NC NC |
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B3LYP | 0.0 a -9.2 b 11.1 c -8.1 d -28.6 e -23.8 f -2.7 g -6.5 h |
0.0 a 0.9 b 15.7 c 10.2 d -5.0 e 0.1 f 22.4 g 19.6 h |
0.0 a -1.2 b 11.1 c 0.2 d -14.8 e -9.5 f 7.6 g 4.3 h |
0.0 a -5.4 b 14.7 c 7.4 d -10.3 e -5.2 f 17.1 g 14.5 h |
0.0 a -7.2 b 9.8 c -2.9 d -20.2 e -14.9 f 3.5 g 0.5 h |
0.0 a -6.9 b 9.8 c -3.0 d -20.1 e -14.6 f 3.5 g 0.8 h |
0.0 a -5.6 b 9.9 c -0.6 d -16.3 e -10.7 f 6.9 g 3.6 h |
0.0 a -6.0 b 10.1 c -0.2 d -16.1 e -10.8 f 6.9 g 3.9 h |
0.0 a -5.4 b 10.5 c 0.1 d -15.5 e -10.2 f 7.6 g 4.8 h |
0.0 a -6.9 b 10.2 c -4.9 d -21.5 e -16.5 f 2.7 g 0.1 h |
0.0 a 9.9 c -2.6 d -18.1 e -12.6 f 5.3 g 2.4 h |
0.0 a -5.5 b -0.4 d -16.0 e -10.2 f 7.3 g 4.3 h |
0.0 a -5.7 b 9.4 c -3.2 d -19.4 e -13.6 f 3.8 g 1.4 h |
0.0 a -6.5 b 9.4 c -3.0 d -18.6 e -13.2 f 4.4 g 1.5 h |
0.0 a -5.3 b 9.7 c -1.6 d -15.7 e -10.2 f 6.9 g 4.5 h |
0.0 a -6.6 b 9.4 c -2.1 d -17.7 e -12.2 f 5.3 g 2.5 h |
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B3LYPultrafine | 0.0 a -7.2 b 9.8 c -3.0 d -20.3 e -15.0 f 3.5 g 0.5 h |
0.0 a -6.4 b |
0.0 a -6.6 b 9.4 c -2.2 d -17.7 e -12.2 f 5.2 g 2.5 h |
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B3PW91 | 0.0 a -10.3 b 10.9 c -9.1 d -30.2 e -25.4 f -4.2 g -8.0 h |
0.0 a 2.0 b 15.8 c 8.2 d -7.1 e -1.6 f 21.1 g 18.6 h |
0.0 a -0.5 b 11.0 c -1.9 d -17.1 e -11.3 f 6.0 g 3.1 h |
0.0 a -5.3 b 14.2 c 4.6 d -13.6 e -8.3 f 14.5 g |
0.0 a -7.5 b 9.3 c -5.5 d -23.4 e -17.8 f 0.9 g -1.9 h |
0.0 a -7.3 b 9.4 c -5.7 d -23.4 e -17.7 f 0.8 g -1.6 h |
0.0 a -6.1 b -3.8 d -20.3 e -14.5 f 3.6 g 0.8 h |
0.0 a -6.2 b 9.7 c -3.1 d -19.6 e -13.9 f 4.1 g 1.7 h |
0.0 a -5.8 b 10.0 c -2.9 d -19.3 e -13.7 f 4.8 g 2.5 h |
0.0 a -7.7 b 9.5 c -7.8 d -25.0 e -19.7 f -0.4 g -2.7 h |
0.0 a -6.4 b 9.3 c -5.6 d -22.9 e -16.9 f 1.5 g -0.7 h |
0.0 a -7.4 b 8.8 c -6.2 d -22.8 e -17.1 f 1.1 g -1.2 h |
0.0 a -6.0 b 9.3 c -4.4 d -19.7 e -14.0 f 4.0 g 2.1 h |
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mPW1PW91 | 0.0 a 10.7 c -9.4 d -30.5 e -25.5 f -4.2 g -7.7 h |
0.0 a -2.0 b 15.7 c 8.0 d -6.9 e -1.3 f 21.3 g 19.4 h |
0.0 a 0.6 b 11.0 c -2.2 d -16.9 e -11.0 f 6.1 g 3.7 h |
0.0 a -4.6 b 14.0 c 4.3 d -13.7 e -8.3 f 14.6 g 12.7 h |
0.0 a -11.7 b 9.2 c -5.8 d -23.2 e -17.5 f 1.0 g -1.3 h |
0.0 a -11.5 b 9.3 c -6.0 d -23.3 e -17.5 f 1.0 g -1.1 h |
0.0 a -10.2 b -3.9 d -20.0 e -14.1 f 4.0 g 1.5 h |
0.0 a -10.4 b 9.5 c -3.3 d -19.5 e -13.7 f 4.3 g 2.2 h |
0.0 a -5.1 b 9.9 c -3.1 d -19.2 e -13.5 f 5.0 g 3.0 h |
0.0 a -7.0 b 9.3 c -8.0 d -24.9 e -19.5 f -0.3 g -2.3 h |
0.0 a -10.8 b 9.2 c -5.8 d -22.8 e -16.7 f 1.8 g -0.0 h |
0.0 a -6.7 b 8.7 c -6.4 d -22.7 e -16.9 f 1.3 g -0.7 h |
0.0 a -5.2 b 9.3 c -4.4 d -19.4 e -13.6 f 4.5 g 2.9 h |
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M06-2X | 0.0 a 3.7 b 8.9 c -4.1 d -18.7 e -9.7 f 9.3 g 6.8 h |
0.0 a -2.1 b -7.0 d -21.5 e -14.9 f 3.7 g 2.4 h |
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PBEPBE | 0.0 a -9.9 b 11.8 c -10.4 d -31.8 e -27.0 f -4.9 g -8.2 h |
0.0 a 1.8 b 16.8 c 6.8 d -9.1 e -3.5 f 20.4 g 18.4 h |
0.0 a -0.5 b 12.0 c -3.1 d -18.9 e -13.1 f 5.4 g 3.0 h |
0.0 a -5.4 b 15.6 c 3.4 d -15.2 e -9.9 f 14.0 g 12.1 h |
0.0 a -7.4 b 10.5 c -6.9 d -25.5 e -19.9 f 0.1 g -2.2 h |
0.0 a -7.2 b 10.6 c -7.1 d -25.5 e -19.8 f -0.0 g -2.0 h |
0.0 a -5.9 b 10.8 c -4.9 d -22.0 e -16.1 f 3.2 g 0.7 h |
0.0 a -6.2 b 11.1 c -4.2 d -21.4 e -15.7 f 3.5 g 1.3 h |
0.0 a -5.7 b 11.4 c -4.0 d -21.1 e -15.5 f 4.1 g 2.1 h |
0.0 a -7.3 b 10.7 c -9.3 d -27.1 e -21.9 f -1.2 g -3.0 h |
0.0 a -6.2 b 10.2 c -7.4 d -25.1 e -19.1 f 0.1 g -1.6 h |
0.0 a -6.9 b 10.2 c -7.6 d -24.7 e -18.9 f 0.4 g -1.6 h |
0.0 a -5.8 b 10.5 c -6.0 d -21.7 e -15.9 f 3.1 g 1.5 h |
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PBEPBEultrafine | 0.0 a -7.5 b 10.5 c -6.9 d -25.5 e -20.0 f 0.0 g -2.2 h |
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PBE1PBE | 0.0 a -6.3 b 9.2 c -6.5 d -23.9 e -18.2 f 0.6 g -1.4 h |
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HSEh1PBE | 0.0 a 3.5 b 15.9 c 7.5 d -7.6 e -1.9 f 21.2 g 19.7 h |
0.0 a -6.3 b 9.4 c -6.3 d -23.9 e -18.1 f 0.8 g -1.2 h |
0.0 a -4.8 b 9.6 c -4.4 d -20.5 e -14.5 f 3.9 g 1.8 h |
0.0 a -6.1 b 9.0 c -6.9 d -23.0 e -17.2 f 1.3 g -0.3 h |
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TPSSh | 0.0 a -6.8 b 9.8 c -4.1 d -21.4 e -16.0 f 2.6 g -0.2 h |
0.0 a -5.4 b 9.8 c -2.2 d -18.2 e -12.4 f 5.5 g 2.5 h |
0.0 a -7.2 b 9.9 c -6.4 d -23.3 e -18.1 f 1.2 g -1.3 h |
0.0 a -6.8 b 9.2 c -4.7 d -20.9 e -15.3 f 2.9 g 0.4 h |
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wB97X-D | 0.0 a 2.9 b 10.2 c -2.3 d -14.4 e -8.9 f 5.8 g 4.9 h |
0.0 a -3.5 b 9.1 c -5.2 d -15.1 f 1.5 g 1.0 h |
0.0 a -1.9 b 9.4 c -3.0 d -11.5 f 4.6 g 4.0 h |
0.0 a -1.3 b 10.1 c -2.3 d -11.0 f 5.6 g 5.6 h |
0.0 a -2.1 b 9.0 c -2.8 d -10.9 f 5.0 g 4.5 h |
0.0 a -41.8 b 9.4 c -3.0 d -11.5 f 4.6 g 4.0 h |
0.0 a -3.2 b 9.0 c -5.3 d -14.0 f 2.2 g 2.1 h |
0.0 a -3.2 b 9.0 c -4.7 d -18.8 e -13.3 f 2.8 g 2.8 h |
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B97D3 | 0.0 a 13.0 b 17.5 c 9.7 d -4.2 e 0.9 f 24.2 g 22.3 h |
0.0 a 2.4 b 11.5 c -4.3 d -20.7 e -15.2 f 4.5 g 2.5 h |
0.0 a 4.2 b 11.7 c -2.3 d -17.2 e -11.4 f 7.5 g 5.3 h |
0.0 a 4.5 b 12.2 c -1.5 d -16.5 e -11.0 f 8.3 g 6.6 h |
0.0 a -3.0 b 11.6 c -4.5 d -19.5 e -13.8 f 5.7 g 3.8 h |
0.0 a 3.9 b 11.4 c -2.1 d -17.1 e -11.1 f 7.8 g 5.9 h |
0.0 a 2.3 b 11.0 c -4.8 d -20.0 e -14.3 f 4.7 g 3.0 h |
0.0 a 2.5 b 11.0 c -4.0 d -19.0 e -13.3 f 5.7 g 3.9 h |
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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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -6.5 b 10.3 c -7.9 d -26.3 e -21.7 f -1.2 g -5.9 h |
0.0 a 7.0 b 16.7 c 6.8 d -5.2 e 0.0 f 22.4 g 19.1 h |
0.0 a 6.9 b 13.8 c 0.2 d -12.6 e -6.4 f 12.4 g 8.6 h |
0.0 a 1.6 b 16.3 c 5.3 d -9.7 e -4.1 f 19.1 g 15.9 h |
0.0 a 1.5 b 13.3 c -3.3 d -18.4 e -12.2 f 7.7 g 4.4 h |
0.0 a 1.9 b 13.3 c -4.0 d -18.3 e -12.1 f 7.4 g 4.1 h |
NC NC |
0.0 a 4.1 b 13.6 c -0.7 d -13.8 e -7.7 f 11.9 g 8.8 h |
0.0 a 4.2 b 13.5 c -0.8 d -13.0 e -7.1 f 11.9 g 9.0 h |
0.0 a 2.0 b 13.2 c -5.5 d -19.7 e -13.8 f 7.2 g 4.9 h |
0.0 a 4.6 b 13.0 c 0.9 d -11.4 e -5.0 f 14.3 g 11.0 h |
0.0 a 2.6 b 12.4 c -4.2 d -17.3 e -11.3 f 7.4 g 4.7 h |
0.0 a 2.2 b 19.7 c -4.8 d -17.7 e -11.5 f 8.2 g 6.4 h |
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MP2=FULL | 0.0 a 1.9 b 13.6 c -3.6 d -18.9 e -12.5 f 7.8 g 4.5 h |
0.0 a 2.3 b 13.7 c -4.3 d -18.8 e -12.4 f 7.4 g 4.3 h |
0.0 a 4.5 b 14.7 c -0.6 d -13.9 e -7.6 f 12.8 g 8.9 h |
0.0 a 4.3 b 13.9 c -1.1 d -14.3 e -8.1 f 11.9 g 8.9 h |
0.0 a 4.5 b 13.7 c -1.1 d -13.5 e -7.5 f 11.9 g 9.1 h |
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MP3 | 0.0 a -0.5 b 10.7 c -2.7 d -16.6 e -10.7 f 6.0 g 3.5 h |
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MP3=FULL | 0.0 a -0.2 b 11.0 c -3.0 d -17.0 e -11.0 f 6.0 g 3.5 h |
0.0 a 2.2 b 12.0 c 0.3 d -11.9 e -6.0 f 10.9 g 7.7 h |
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B2PLYP | 0.0 a -3.6 b -2.9 d -19.1 e -13.4 f 5.2 g 2.1 h |
0.0 a -2.9 b 10.2 c -3.3 d -17.6 e -11.9 f 6.2 g 3.7 h |
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B2PLYP=FULLultrafine | 0.0 a 10.9 c -3.0 d -19.2 e -13.6 f 5.2 g 2.1 h |
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Configuration interaction | CID | 0.0 a -1.8 b 9.8 c -1.5 d -15.8 e -10.0 f 6.5 g 3.5 h |
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CISD | 0.0 a -1.7 b 9.9 c -1.5 d -15.7 e -9.9 f 6.6 g 3.6 h |
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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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 7.0 b 14.7 c 8.6 d -2.4 e 2.5 f 22.6 g 19.7 h |
0.0 a 0.9 b |
0.0 a 2.8 b |
0.0 a 2.9 b |
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Coupled Cluster | CCD | 0.0 a -0.0 b 10.5 c -2.2 d -10.1 f 6.6 g 3.8 h |
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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 | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | 0.0 a -4.8 b 8.8 c 16.8 d 1.9 e 7.9 f 24.0 g 19.3 h |
0.0 a -4.3 b 6.7 c 8.6 d -5.0 e 2.0 f 13.4 g 8.3 h |
0.0 a -3.1 b 9.4 c 16.4 d 2.4 e 7.8 f 25.1 g 21.4 h |
0.0 a -3.3 b 6.5 c 6.3 d -5.9 e -0.2 f 13.4 g 9.0 h |
0.0 a -3.1 b 9.2 c 17.1 d 2.5 e 7.6 f 25.8 g 22.3 h |
0.0 a -2.9 b 9.4 c 17.2 d 2.5 e 7.8 f 25.9 g 22.5 h |
0.0 a -4.5 b 6.3 c 3.0 d -9.3 e -3.7 f 9.8 g 6.0 h |
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density functional | B1B95 | 0.0 a 11.7 c 4.0 d -13.6 e -7.5 f 11.1 g 10.0 h |
0.0 a 9.5 c -4.6 d -21.4 e -14.8 f 0.7 g -1.1 h |
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B3LYP | 0.0 a -6.0 b 12.6 c 10.4 d -5.8 e -0.0 f 19.0 g 15.3 h |
0.0 a -5.9 b 10.0 c 1.6 d -14.2 e -7.8 f 8.1 g 4.1 h |
0.0 a -4.6 b 12.5 c 9.1 d -6.4 e -1.2 f 19.0 g 16.0 h |
0.0 a -4.8 b 9.6 c -0.2 d -15.1 e -9.5 f 8.0 g 4.4 h |
0.0 a -4.6 b 12.8 c 8.1 d -8.0 e -3.3 f 18.7 g 16.5 h |
0.0 a -4.4 b 13.0 c 8.4 d -8.1 e -3.0 f 18.8 g 16.5 h |
0.0 a -6.3 b 9.1 c -3.6 d -19.4 e -13.7 f 3.8 g 0.9 h |
|||
PBEPBE | 0.0 a -6.7 b 9.9 c -8.3 d -25.5 e -19.4 f -0.2 g -2.2 h |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 0.5 b 13.7 c 6.1 d -5.8 e -0.3 f 20.8 g 17.2 h |
0.0 a 2.1 b 13.0 c 0.1 d -13.6 e -6.1 f 12.1 g 8.6 h |
0.0 a 4.1 b 14.9 c 9.3 d -1.8 e 3.2 f 24.8 g 21.6 h |
0.0 a 5.4 b 13.5 c 1.7 d -10.3 e -4.3 f 15.6 g 11.7 h |
0.0 a 4.4 b 14.2 c 8.1 d -3.6 e 1.6 f 22.6 g 19.6 h |
0.0 a 4.9 b 15.1 c 10.1 d -1.4 e 3.5 f 25.4 g 22.0 h |
0.0 a 2.4 b 11.9 c -5.2 d -18.2 e -11.7 f 7.8 g 6.1 h |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC NC NC NC NC |
NC NC NC NC NC NC |
||
MP2FC// B3LYP/6-31G* | NC NC NC NC NC NC |
||||
MP2FC// MP2FC/6-31G* | NC NC NC NC |
NC NC NC NC NC NC |
NC NC NC NC NC NC |
||
MP4// HF/6-31G* | NC NC NC NC NC NC |
||||
Coupled Cluster | CCSD// HF/6-31G* | NC NC NC NC NC NC |
|||
CCSD(T)// HF/6-31G* | NC NC NC NC NC NC |
||||
CCSD// MP2FC/6-31G* | NC NC NC NC NC NC |
||||
CCSD(T)// MP2FC/6-31G* | NC NC NC NC NC NC |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.