IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C4H10S
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C(CH3)3SH | 75661 | 2-Propanethiol, 2-methyl- | ||
b | C4H9SH | 109795 | 1-Butanethiol | ||
c | C2H5SC2H5 | 352932 | Diethyl sulfide | ||
d | CH2(SH)CH(CH3)CH3 | 513440 | 1-Propanethiol, 2-methyl- | ||
e | CH3CH(SH)CH2CH3 | 513531 | 2-Butanethiol | ||
f | CH3C(SCH3)HCH3 | 1551219 | Propane, 2-(methylthio)- |
composite | G3 | 0.0 a 28.6 b 25.9 f |
---|---|---|
G3B3 | NC NC NC NC |
|
CBS-Q | 0.0 a 26.0 b 26.3 f |
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 2.4 b -8.4 c 2.8 d 0.5 e -9.1 f |
0.0 a 23.1 b 18.5 c 18.3 d 13.2 e 13.0 f |
0.0 a 16.1 b 19.1 c 12.1 d 10.7 e 14.7 f |
0.0 a 11.7 b 9.4 c 11.5 d 7.5 e 7.7 f |
0.0 a 5.3 b 8.1 c 6.8 d 4.4 e 8.2 f |
0.0 a 5.7 b 13.9 c 7.0 d 4.5 e |
0.0 a 6.5 b 14.9 c 7.6 d 5.0 e 14.7 f |
0.0 a 6.6 b 8.7 c 8.0 d 5.1 e 8.9 f |
0.0 a 6.8 b 17.7 c 7.8 d 5.0 e 17.3 f |
0.0 a 4.7 b 12.7 c 6.4 d 4.0 e 12.9 f |
0.0 a 5.6 b 14.0 c 6.9 d 4.7 e 13.8 f |
0.0 a 6.2 b 15.4 c 7.4 d 4.9 e 15.5 f |
0.0 a 7.3 b 21.7 c 8.3 d 4.2 e 20.9 f |
0.0 a 4.5 b 12.9 c 6.4 d 3.9 e 12.3 f |
0.0 a 6.2 b 20.2 c 7.6 d 5.0 e 20.2 f |
0.0 a 4.2 b 12.6 c 6.2 d 4.1 e 13.1 f |
0.0 a 6.2 d 4.1 e 13.1 f |
density functional | LSDA | 0.0 a 9.4 d 2.6 e -12.5 f |
0.0 a 337.2 d 324.7 e 334.5 f |
0.0 a 21.0 d 13.6 e 21.2 f |
0.0 a 21.8 d 11.7 e 18.5 f |
0.0 a 17.2 d 9.9 e 15.3 f |
0.0 a 17.1 d 9.5 e 19.1 f |
0.0 a 18.3 d 10.5 e 20.5 f |
0.0 a 18.9 d 11.4 e 18.4 f |
0.0 a 18.8 d 11.4 e 24.9 f |
0.0 a 17.3 d 10.6 e 20.6 f |
0.0 a 16.8 d 8.2 e 25.7 f |
0.0 a 16.3 d 9.8 e 20.8 f |
0.0 a 16.5 d 10.5 e 27.0 f |
||||
BLYP | 0.0 a 7.3 b -14.8 c 6.2 d 0.4 e -17.7 f |
0.0 a 21.7 b 12.9 c 17.8 d 9.1 e 7.3 f |
0.0 a 16.3 b 12.9 c 12.7 d 7.4 e 7.9 f |
0.0 a 13.8 b 5.6 c 12.9 d 6.1 e 2.7 f |
0.0 a 9.4 b 5.3 c 9.3 d 4.0 e 3.4 f |
0.0 a 9.5 b 9.4 c 9.1 d 3.7 e 7.1 f |
0.0 a 10.3 b 10.0 c 10.0 d 4.6 e 7.8 f |
0.0 a 9.7 b 5.2 c 10.1 d 4.3 e 3.8 f |
0.0 a 10.3 b 12.3 c 10.0 d 4.4 e 10.3 f |
0.0 a 10.4 b 11.2 c 9.6 d 4.6 e 8.7 f |
0.0 a 9.1 b |
0.0 a 9.7 b |
0.0 a 10.1 b 16.1 c 9.5 d 2.6 e 13.3 f |
0.0 a 8.1 b 8.2 d 3.3 e 6.8 f |
0.0 a 9.3 b 16.1 c 8.7 d 4.4 e 13.9 f |
0.0 a 8.1 b |
||
B1B95 | 0.0 a 7.6 b 2.7 c 19.9 d 14.4 e -0.4 f |
0.0 a 23.9 c 17.5 d 11.8 e 15.1 f |
0.0 a 18.4 b 11.0 c 13.6 d 6.2 e 6.0 f |
0.0 a 13.2 b 11.1 c 11.2 d 5.7 e 6.8 f |
0.0 a 13.2 b -23.3 c -27.4 d -33.2 e -27.9 f |
0.0 a 14.5 b 16.8 c 12.5 d 6.7 e 12.5 f |
0.0 a 15.0 b 12.0 c 11.9 d 6.2 e 7.8 f |
0.0 a 15.4 b 19.4 c 12.0 d 6.2 e 14.5 f |
0.0 a 12.9 b 16.3 c 12.3 d 7.0 e 11.7 f |
0.0 a 14.1 b |
0.0 a 14.6 b |
0.0 a 14.1 b 23.7 c 13.1 d 5.9 e 18.7 f |
0.0 a 12.7 b 15.4 c 10.7 d 5.6 e 11.0 f |
0.0 a 13.6 b 22.3 c 10.7 d 6.0 e 17.5 f |
0.0 a 12.7 b 15.7 c |
|||
B3LYP | 0.0 a 7.4 b -12.2 c 5.9 d 1.1 e -15.1 f |
0.0 a 24.4 b 17.5 c 19.2 d 10.9 e 10.9 f |
0.0 a 18.3 b 16.9 c 13.3 d 8.9 e 11.1 f |
0.0 a 14.8 b 8.7 c 13.4 d 7.0 e 5.3 f |
0.0 a 10.0 b 7.7 c 9.3 d 4.7 e 5.6 f |
0.0 a 10.2 b 12.3 c 9.3 d 4.5 e 9.7 f |
0.0 a 11.0 b 13.1 c 10.1 d 5.3 e 10.6 f |
0.0 a 10.9 b 8.5 c 10.4 d 5.3 e 6.5 f |
0.0 a 11.5 b 16.1 c 10.3 d 5.3 e 13.5 f |
0.0 a 10.6 b 13.4 c 9.5 d 5.1 e 10.8 f |
0.0 a 10.2 b 12.8 c 9.0 d 5.2 e 10.3 f |
0.0 a 10.7 b 14.6 c 9.8 d 4.9 e 12.3 f |
0.0 a 10.9 b 19.4 c 9.9 d 3.5 e 16.3 f |
0.0 a 9.1 b 12.0 c 8.5 d 4.2 e 9.9 f |
0.0 a 10.3 b 19.4 c 9.1 d 5.2 e 16.8 f |
0.0 a 9.0 b 12.2 c 8.4 d 4.7 e 10.2 f |
||
B3LYPultrafine | 0.0 a 24.1 b |
0.0 a 9.7 b 7.7 c 9.3 d 4.5 e 5.6 f |
0.0 a 9.9 b |
0.0 a 10.8 b 13.0 c 10.6 f |
0.0 a 10.7 b |
0.0 a 10.2 b |
0.0 a 10.5 b |
0.0 a 10.5 b |
0.0 a 8.8 b 11.9 c 8.4 d 10.0 f |
0.0 a 9.9 b |
0.0 a 8.8 b 12.2 c 8.4 d 4.5 e 10.3 f |
|||||||
B3PW91 | 0.0 a 6.3 b -12.1 c 5.5 d 0.8 e -14.2 f |
0.0 a 27.6 b 20.3 c 21.4 d 12.1 e 13.0 f |
0.0 a 20.9 b 18.7 c 14.9 d 10.0 e |
0.0 a 16.2 b 9.7 c 14.7 d 7.2 e 6.3 f |
0.0 a 10.9 b 7.9 c 10.2 d 4.9 e 5.7 f |
0.0 a 11.3 b 12.6 c 10.1 d 4.7 e 10.0 f |
0.0 a 12.2 b 13.7 c 10.8 d 5.4 e 10.9 f |
0.0 a 12.5 b 10.3 c 11.4 d 5.8 e 7.9 f |
0.0 a 13.1 b 17.7 c 11.3 d 5.8 e 14.6 f |
0.0 a 10.8 b 12.7 c 9.7 d 4.8 e 10.2 f |
0.0 a 11.6 b |
0.0 a 11.8 b |
0.0 a 12.1 b 19.8 c 10.7 d 3.9 e 16.7 f |
0.0 a 10.0 b 12.4 c 9.1 d 4.4 e 10.3 f |
0.0 a 11.3 b 19.4 c 9.8 d 5.2 e 16.8 f |
0.0 a 10.0 b |
||
mPW1PW91 | 0.0 a 7.5 b -10.2 c 5.9 d 1.4 e -12.9 f |
0.0 a 29.7 b 28.5 c 27.6 d 18.3 e 20.0 f |
0.0 a 22.8 b 21.3 c 15.8 d 11.0 e 13.9 f |
0.0 a 17.7 b 11.9 c 15.4 d 8.0 e 7.7 f |
0.0 a 12.3 b 15.1 c 15.9 d 10.7 e 12.1 f |
0.0 a 12.7 b 19.9 c 15.9 d 10.6 e 16.5 f |
0.0 a 13.6 b 20.9 c 16.5 d 11.2 e 17.3 f |
0.0 a 13.9 b 17.4 c 17.1 d 11.6 e 14.2 f |
0.0 a 14.5 b 19.8 c 12.0 d 6.6 e 16.0 f |
0.0 a 11.9 b 14.4 c 10.1 d 5.4 e 11.3 f |
0.0 a 13.1 b |
0.0 a 13.2 b |
0.0 a 13.6 b 27.3 c 16.7 d 9.9 e 23.4 f |
0.0 a 11.3 b 14.3 c 9.7 d 5.1 e 11.6 f |
0.0 a 12.7 b 21.3 c 10.6 d 5.9 e 18.1 f |
0.0 a 11.4 b |
||
M06-2X | NC NC NC NC |
NC NC NC NC |
||||||||||||||||
PBEPBE | 0.0 a 9.3 b -10.9 c 7.0 d 1.0 e -14.9 f |
0.0 a 29.6 b 22.5 c 22.2 d 12.0 e 13.6 f |
0.0 a 23.3 b 20.6 c 16.2 d 10.1 e 12.4 f |
0.0 a 18.9 b 12.2 c 16.1 d 7.7 e 7.1 f |
0.0 a 13.8 b 10.1 c 11.6 d 5.4 e 6.0 f |
0.0 a 14.1 b 14.5 c 11.6 d 5.2 e 10.0 f |
0.0 a 15.2 b 15.5 c 12.6 d 6.2 e 11.0 f |
0.0 a 15.3 b 12.1 c 13.0 d 6.4 e 8.1 f |
0.0 a 16.0 b 19.3 c 13.0 d 6.5 e 14.6 f |
0.0 a 14.0 b 14.9 c 11.3 d 5.5 e 10.4 f |
0.0 a 14.5 b |
0.0 a 14.9 b |
0.0 a 14.9 b 21.5 c 11.8 d 4.2 e 16.5 f |
0.0 a 13.1 b 14.1 c 10.7 d 5.1 e 10.2 f |
0.0 a 14.2 b 21.2 c 11.2 d 5.9 e 16.8 f |
0.0 a 13.1 b |
||
PBEPBEultrafine | 0.0 a 29.6 b |
0.0 a 13.8 b 10.1 c 11.4 d 5.2 e 6.1 f |
0.0 a 14.0 b |
0.0 a 15.1 b |
0.0 a 15.2 b |
0.0 a 14.5 b |
0.0 a 14.8 b |
0.0 a 14.7 b |
0.0 a 12.9 b |
0.0 a 14.0 b |
0.0 a 12.9 b |
|||||||
PBE1PBE | 0.0 a 8.6 b |
0.0 a 24.5 b |
0.0 a 24.5 b |
0.0 a 19.3 b |
0.0 a 13.7 b 11.7 c 11.4 d 6.1 e 7.9 f |
0.0 a 13.7 b |
0.0 a 15.1 b |
0.0 a 15.4 b |
0.0 a 16.0 b |
0.0 a 13.3 b |
0.0 a 14.5 b |
0.0 a 14.8 b |
0.0 a 15.1 b |
0.0 a 12.9 b |
0.0 a 14.2 b |
0.0 a 12.9 b |
||
HSEh1PBE | 0.0 a 8.9 b |
0.0 a 31.3 b 25.5 c 23.0 d 13.5 e 16.1 f |
0.0 a 24.2 b |
0.0 a 19.4 b |
0.0 a 14.0 b 11.9 c 11.5 d 6.1 e |
0.0 a 14.4 b |
0.0 a 15.4 b 17.9 c 12.2 d 6.7 e |
0.0 a 15.7 b |
0.0 a 16.3 b |
0.0 a 13.7 b |
0.0 a 14.7 b |
0.0 a 15.1 b |
0.0 a 15.4 b |
0.0 a 13.2 b 16.5 c 10.5 d 5.7 e |
0.0 a 14.6 b |
0.0 a 13.2 b |
||
TPSSh | 0.0 a 7.2 b |
0.0 a 21.5 b |
0.0 a 11.2 b 6.1 c 10.3 d 4.9 e 3.5 f |
0.0 a 11.4 b |
0.0 a 12.3 b 11.6 c 10.8 d 5.4 e 8.6 f |
0.0 a 12.4 b |
0.0 a 12.8 b |
0.0 a 10.9 b 10.5 c 9.7 d 4.8 e 7.8 f |
0.0 a 11.6 b |
0.0 a 11.7 b |
0.0 a 12.3 b |
0.0 a 10.0 b 10.3 c 9.3 d 4.5 e 8.0 f |
0.0 a 11.4 b |
0.0 a 10.1 b |
||||
wB97X-D | 0.0 a 10.8 b |
0.0 a 30.6 b |
0.0 a 23.2 b 26.2 c 16.4 d 12.5 e 16.7 f |
0.0 a 20.7 b |
0.0 a 15.3 b 16.3 c 12.2 d 8.1 e 11.9 f |
0.0 a 15.8 b |
0.0 a 16.9 b 13.3 d 8.7 e 17.7 f |
0.0 a 16.9 b |
0.0 a 17.7 b 13.7 d 9.0 e 21.3 f |
0.0 a 15.4 b |
0.0 a 16.4 b |
0.0 a 16.8 b 13.1 d 8.6 e 19.8 f |
0.0 a -8.3 b 13.3 d 8.7 e 17.7 f |
0.0 a 15.2 b 12.2 d 8.5 e 17.9 f |
0.0 a 16.0 b |
0.0 a 15.1 b 21.4 c 11.7 d 8.7 e 18.0 f |
||
B97D3 | 0.0 a 15.4 b |
0.0 a 33.2 b 25.7 c 23.6 d 14.0 e 15.2 f |
0.0 a 27.6 b |
0.0 a 23.6 b |
0.0 a 19.0 b 16.0 c 14.2 d 7.9 e 9.9 f |
0.0 a 19.2 b |
0.0 a 20.2 b 21.0 c 14.9 d 8.5 e 14.6 f |
0.0 a 20.0 b |
0.0 a 20.5 b 24.1 c 15.1 d 8.6 e 17.5 f |
0.0 a 19.2 b |
0.0 a 19.2 b 20.6 c 13.8 d 8.4 e 14.0 f |
0.0 a 19.6 b 21.9 c 14.4 d 8.0 e 15.9 f |
0.0 a 19.9 b |
0.0 a 18.0 b 19.3 c 13.1 d 7.3 e 13.5 f |
0.0 a 19.2 b |
0.0 a 18.0 b 19.7 c 13.2 d 7.8 e 13.9 f |
||
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 10.3 b -2.2 c 7.9 d 4.3 e -5.9 f |
0.0 a 34.4 b 28.4 c 24.6 d 18.3 e 16.9 f |
0.0 a 31.2 b 29.2 c 21.1 d 16.8 e 19.1 f |
0.0 a 26.8 b 21.2 c 20.2 d 14.9 e 12.9 f |
0.0 a 26.4 b 21.5 c 19.2 d 14.8 e 13.7 f |
0.0 a 25.8 b 29.3 c 14.0 e 21.5 f |
0.0 a 29.8 b |
0.0 a 31.8 b 22.9 c 22.8 d 17.8 e 13.9 f |
0.0 a 30.1 b 39.1 c 21.1 d 16.3 e 30.0 f |
0.0 a 28.4 b 28.7 c 19.4 d 15.3 e 19.4 f |
0.0 a 31.3 b |
0.0 a 31.5 b 40.1 c 21.8 d 16.6 e 30.4 f |
0.0 a 28.0 b 39.6 c 19.9 d 13.8 e 37.4 f |
0.0 a 31.9 c 14.4 e |
0.0 a 32.7 b |
0.0 a 29.0 b 32.2 c |
|
MP2=FULL | 0.0 a 10.3 b |
0.0 a 34.9 b |
0.0 a 31.9 b |
0.0 a 27.5 b |
0.0 a 27.5 b 22.1 c 19.8 d 15.5 e 14.1 f |
0.0 a 26.9 b 30.3 c 19.4 d 14.6 e 22.2 f |
0.0 a 31.0 b 35.0 c 22.4 d 17.1 e 35.5 f |
0.0 a 32.3 b 23.7 c 23.1 d 14.5 f |
0.0 a 30.6 b 40.1 c 21.3 d 16.6 e 30.7 f |
0.0 a 33.2 b |
0.0 a 32.6 b |
0.0 a 32.2 b |
0.0 a 28.9 b |
0.0 a 29.8 b 34.3 c |
0.0 a 34.4 b |
0.0 a 32.9 b |
||
MP3 | 0.0 a 19.2 b 18.3 c 14.5 d 10.8 e 12.6 f |
0.0 a 22.0 b |
0.0 a 23.2 b |
0.0 a 19.3 b |
||||||||||||||
MP3=FULL | 0.0 a 31.8 b |
0.0 a 20.2 b 19.0 c 15.1 d 11.4 e 13.0 f |
0.0 a 23.0 b 30.4 c 17.5 d 12.9 e 23.5 f |
0.0 a 21.7 b |
0.0 a 23.5 b |
0.0 a 24.7 b |
||||||||||||
MP4 | 0.0 a 33.1 b |
0.0 a 23.7 b |
0.0 a 27.1 b |
0.0 a 29.1 b |
0.0 a 25.3 b |
0.0 a 29.9 b |
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MP4=FULL | 0.0 a 33.6 b |
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B2PLYP | 0.0 a 8.8 b |
0.0 a 28.6 b |
0.0 a 23.4 b |
0.0 a 19.4 b |
0.0 a 15.9 b 12.8 c 12.9 d 8.4 e 8.5 f |
0.0 a 16.0 b |
0.0 a 18.0 b |
0.0 a 18.6 b |
0.0 a 18.4 b |
0.0 a 16.8 b |
0.0 a 17.7 b |
0.0 a 18.5 b |
0.0 a 17.3 b |
0.0 a 16.0 b 19.4 c 12.4 d 8.1 e 14.8 f |
0.0 a 18.2 b |
0.0 a 16.2 b |
||
B2PLYP=FULL | 0.0 a 8.8 b |
0.0 a 28.7 b |
0.0 a 23.6 b |
0.0 a 19.6 b |
0.0 a 16.2 b |
0.0 a 16.3 b |
0.0 a 18.4 b |
0.0 a 18.7 b |
0.0 a 18.6 b |
0.0 a 18.1 b |
0.0 a 18.1 b |
0.0 a 18.7 b |
0.0 a 17.5 b |
0.0 a 16.5 b |
0.0 a 18.7 b |
0.0 a 17.3 b |
||
B2PLYP=FULLultrafine | 0.0 a 8.6 b |
0.0 a 28.5 b |
0.0 a 23.3 b |
0.0 a 19.6 b |
NC NC |
0.0 a 16.1 b |
0.0 a 18.2 b |
0.0 a 18.6 b |
0.0 a 18.4 b |
0.0 a 17.9 b |
0.0 a 17.9 b |
0.0 a 18.6 b |
0.0 a 18.5 b |
|||||
Configuration interaction | CID | 0.0 a 29.2 b |
0.0 a 23.8 b |
0.0 a 20.2 b |
0.0 a 15.5 b 16.4 c 12.6 d 9.4 e 12.4 f |
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CISD | 0.0 a 23.9 b |
0.0 a 20.5 b |
0.0 a 16.4 c 12.7 d 9.5 e 18.3 f |
0.0 a 18.6 b |
||||||||||||||
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 30.6 b 26.2 c 22.3 d 16.2 e |
0.0 a 25.9 b |
0.0 a 22.9 b |
0.0 a 19.5 b |
0.0 a 18.9 b 24.7 c 19.1 f |
0.0 a 22.5 b 28.9 c 22.4 f |
0.0 a 23.8 b |
0.0 a 22.2 b 33.5 c 27.0 f |
0.0 a 23.7 b |
0.0 a 20.3 b |
|||||||
QCISD(T) | 0.0 a 22.1 b |
0.0 a 26.8 b |
0.0 a 27.1 b |
0.0 a 23.2 b |
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QCISD(T)=FULL | 0.0 a 26.7 b |
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Coupled Cluster | CCD | 0.0 a 30.2 b |
0.0 a 25.6 b |
0.0 a 22.0 b |
0.0 a 18.8 b 18.2 c 14.4 d 10.8 e 12.8 f |
0.0 a 18.2 b |
0.0 a 21.8 b |
0.0 a 23.1 b |
0.0 a 21.5 b |
0.0 a 19.1 b |
0.0 a 23.1 b |
0.0 a 19.6 b |
0.0 a 23.6 b |
|||||
CCSD | 0.0 a 19.3 b |
0.0 a 19.5 b |
0.0 a 23.6 b |
0.0 a 20.1 b |
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CCSD=FULL | 0.0 a 20.3 b |
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CCSD(T) | 0.0 a 21.4 b |
0.0 a 26.8 b |
0.0 a 22.8 b |
0.0 a 27.0 b |
0.0 a 23.1 b |
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CCSD(T)=FULL | 0.0 a 23.9 b |
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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 | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 8.7 b 10.0 c 8.0 d 8.3 e 8.9 f |
0.0 a 7.3 b 12.0 c 7.3 d 7.3 e 11.3 f |
0.0 a 8.9 b 9.2 c 9.2 d 7.0 e 8.7 f |
0.0 a 6.7 b 9.5 c 7.9 d 6.0 e 9.6 f |
0.0 a 9.5 b 10.1 c 9.6 d 6.6 e 8.8 f |
0.0 a 10.3 b 9.9 c 10.2 d 7.0 e 8.7 f |
0.0 a 4.4 b 12.6 c 6.3 d 4.0 e 13.0 f |
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density functional | B1B95 | NC NC NC NC |
NC NC NC NC |
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B3LYP | 0.0 a 13.5 b 6.7 c 10.9 d 8.6 e 4.2 f |
0.0 a 12.4 b 9.6 c 10.0 d 8.2 e 7.0 f |
0.0 a 13.6 b 5.2 c 12.0 d 7.1 e 3.2 f |
0.0 a 11.7 b 7.4 c 10.6 d 6.3 e 5.4 f |
0.0 a 14.2 b 5.6 c 12.3 d 6.9 e 2.5 f |
0.0 a 14.3 b 4.8 c 12.5 d 6.9 e 1.8 f |
0.0 a 9.1 b 11.7 c 8.5 d 4.3 e 9.7 f |
|||
PBEPBE | 0.0 a 13.3 b 13.8 c 10.8 d 5.3 e 9.8 f |
|||||||||
wB97X-D | 0.0 a 20.0 b |
0.0 a 18.4 b |
0.0 a 18.3 b |
0.0 a 20.1 b |
0.0 a 19.6 b |
|||||
Moller Plesset perturbation | MP2 | 0.0 a 25.9 b 25.5 c 17.8 d 16.7 e 17.2 f |
0.0 a 29.1 b 29.7 c 20.1 d 18.0 e 20.4 f |
0.0 a 31.4 b 27.8 c 21.7 d 18.2 e 18.7 f |
0.0 a 33.6 b 29.8 c 23.3 d 19.6 e 20.2 f |
0.0 a 28.3 b 25.9 c 19.6 d 15.2 e 15.8 f |
0.0 a 30.1 b 26.0 c 21.0 d 16.1 e 16.1 f |
0.0 a 27.9 b 32.2 c 19.0 d 14.7 e 23.1 f |
cc-pVDZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC NC |
||
MP2FC// B3LYP/6-31G* | NC NC NC |
|||
MP2FC// MP2FC/6-31G* | NC NC |
NC NC NC |
||
MP4// HF/6-31G* | NC NC NC |
|||
Coupled Cluster | CCSD// HF/6-31G* | NC NC NC |
||
CCSD(T)// HF/6-31G* | NC NC NC |
|||
CCSD// MP2FC/6-31G* | NC NC NC |
|||
CCSD(T)// MP2FC/6-31G* | 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.