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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 |
---|---|---|---|---|---|
a | C(CH3)3SH | 75661 | 2-Propanethiol, 2-methyl- | 0.0 | ![]() |
b | CH2(SH)CH(CH3)CH3 | 513440 | 1-Propanethiol, 2-methyl- | 12.3 | ![]() |
c | CH3CH(SH)CH2CH3 | 513531 | 2-Butanethiol | 12.6 | ![]() |
d | CH3C(SCH3)HCH3 | 1551219 | Propane, 2-(methylthio)- | 19.1 | ![]() |
e | C4H9SH | 109795 | 1-Butanethiol | 20.4 | ![]() |
f | C2H5SC2H5 | 352932 | Diethyl sulfide | 25.2 | ![]() |
semi-empirical | AM1 | -419.4 b -419.5 c -417.2 d -97.9 e -423.7 f |
---|---|---|
PM3 | -412.6 b -411.8 c -411.1 d -82.0 e -406.0 f |
|
PM6 | -79.2 e |
|
MNDOd | 0.0 a -14.7 b -19.1 c -19.8 d -35.2 f |
|
composite | G1 | 0.0 a 30.0 e |
G2MP2 | 0.0 a 29.4 e |
|
G2 | 0.0 a 29.3 e |
|
G3 | 0.0 a 20.1 b 15.2 c 26.6 d 29.1 e 36.2 f |
|
G3B3 | 0.0 a 19.8 b 15.5 c 27.2 d 29.2 e 36.7 f |
|
G3MP2 | 0.0 a 19.6 b 14.7 c 26.9 d 36.6 f |
|
G4 | 0.0 a NC NC NC NC NC |
|
CBS-Q | 0.0 a -350.3 b -353.2 c 27.1 d 26.5 e -337.9 f |
|
Group additivity | gaw | -97.5 c |
molecular mechanics | MM3 | 0.0 a 16.3 b 13.7 c 20.4 d 24.2 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 2.9 b 0.4 c -8.7 d -8.0 f |
0.0 a 19.0 b 13.4 c 14.1 d 19.9 f |
0.0 a 12.7 b 10.9 c 15.6 d 20.2 f |
0.0 a 11.9 b 7.7 c 8.6 d 10.4 f |
0.0 a 7.3 b 4.7 c 9.0 d 8.9 f |
0.0 a 7.5 b 4.7 c -306.4 d 14.8 f |
0.0 a 8.1 b 5.2 c 15.4 d 15.8 f |
0.0 a 8.5 b 5.3 c 9.6 d 9.5 f |
0.0 a 8.3 b 5.1 c 18.0 d 18.5 f |
0.0 a 6.8 b 4.2 c 13.6 d 13.5 f |
0.0 a 7.3 b 4.8 c 14.4 d 14.8 f |
0.0 a 7.8 b 5.0 c 16.2 f |
0.0 a 8.7 b 4.2 c 21.6 d 22.5 f |
0.0 a 6.8 b 4.1 c 13.0 d 13.7 f |
0.0 a 8.0 b 5.2 c 20.9 d 21.0 f |
0.0 a 6.6 b 4.2 c 13.8 d 13.4 f |
0.0 a 6.6 b 4.2 c 13.7 d |
density functional | LSDA | 0.0 a 9.0 b 1.9 c -12.5 d |
0.0 a 337.6 b 324.3 c 335.3 d |
0.0 a 21.0 b 13.2 c 21.6 d |
0.0 a 21.8 b 11.4 c 18.8 d |
0.0 a 17.2 b 9.6 c 15.6 d |
0.0 a 17.0 b 9.2 c 19.4 d |
0.0 a 18.3 b 10.3 c 20.8 d |
0.0 a 19.0 b 11.2 c 18.8 d |
0.0 a 18.9 b 11.1 c 25.2 d |
0.0 a 17.2 b 10.2 c 20.9 d |
0.0 a | 0.0 a | 0.0 a 16.9 b 7.7 c 25.9 d |
0.0 a 16.2 b 9.5 c 21.0 d |
0.0 a 16.6 b 10.4 c 27.4 d |
0.0 a | |
BLYP | 0.0 a 6.0 b -0.1 c -17.6 d -14.9 f |
0.0 a 18.2 b 8.9 c 8.1 d 13.9 f |
0.0 a 13.0 b 7.1 c 8.5 d 13.6 f |
0.0 a 13.2 b 6.0 c 3.3 d 6.3 f |
0.0 a 9.5 b 3.9 c 4.0 d 6.0 f |
0.0 a 9.3 b 3.6 c 7.7 d 9.9 f |
0.0 a 10.3 b 4.4 c 8.4 d 10.5 f |
0.0 a 10.4 b 4.2 c 4.4 d 5.8 f |
0.0 a 10.3 b 4.3 c 10.9 d 12.9 f |
0.0 a 9.8 b 4.4 c 9.2 d 11.7 f |
0.0 a | 0.0 a | 0.0 a 9.5 b 2.3 c 63.5 d 16.6 f |
0.0 a | 0.0 a 9.0 b 4.3 c 14.6 d 16.8 f |
0.0 a | ||
B1B95 | 0.0 a 19.3 b 14.0 c 0.0 d 2.9 f |
0.0 a | 0.0 a 17.8 b 12.0 c 16.2 d 25.2 f |
0.0 a 13.7 b 6.0 c 6.8 d 11.8 f |
0.0 a 11.3 b 5.6 c 7.7 d 11.8 f |
0.0 a -27.2 b -33.2 c -26.9 d -22.5 f |
0.0 a 12.6 b 6.6 c 13.3 d 17.6 f |
0.0 a 12.2 b 6.2 c 8.6 d 12.8 f |
0.0 a 12.1 b 6.1 c 15.3 d 20.2 f |
0.0 a 12.3 b 6.9 c 12.7 d 17.0 f |
0.0 a | 0.0 a | 0.0 a 13.2 b 5.8 c 19.7 d 24.4 f |
0.0 a 10.6 b 5.5 c 11.9 d 16.1 f |
0.0 a 11.0 b 5.9 c 18.6 d 23.2 f |
0.0 a 16.3 f |
||
B3LYP | 0.0 a 5.7 b 0.6 c -14.9 d -12.1 f |
0.0 a 19.6 b 10.7 c 11.8 d 18.6 f |
0.0 a 13.7 b 8.8 c 11.7 d 17.7 f |
0.0 a 13.6 b 6.9 c 6.0 d 9.4 f |
0.0 a 9.6 b 4.6 c 6.2 d 8.4 f |
0.0 a 9.6 b 4.4 c 10.3 d 12.9 f |
0.0 a 10.4 b 5.2 c 11.2 d 13.7 f |
0.0 a 10.8 b 5.3 c 7.2 d 9.1 f |
0.0 a 10.7 b 5.2 c 14.0 d 16.7 f |
0.0 a 9.7 b 4.9 c 11.3 d 14.0 f |
0.0 a 9.3 b 5.1 c 10.8 d 13.5 f |
0.0 a 10.0 b 4.9 c 15.2 f |
0.0 a 9.9 b 3.3 c 16.8 d 19.9 f |
0.0 a 8.8 b 4.2 c 10.5 d 12.6 f |
0.0 a 9.5 b 5.2 c 17.5 d 20.1 f |
0.0 a 8.7 b 4.6 c 10.8 d 12.8 f |
||
B3LYPultrafine | 0.0 a | 0.0 a 9.5 b 4.5 c 6.2 d 8.3 f |
0.0 a | 0.0 a 11.2 d 13.7 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 8.7 b 10.5 d 12.5 f |
0.0 a | 0.0 a 8.6 b 4.5 c 10.8 d 12.8 f |
|||||||
B3PW91 | 0.0 a 5.4 b 0.4 c -14.0 d -12.1 f |
0.0 a 21.9 b 12.0 c 14.0 d 21.4 f |
0.0 a 15.4 b 9.9 c 19.5 f |
0.0 a 14.9 b 7.2 c 7.1 d 10.5 f |
0.0 a 10.5 b 4.8 c 6.3 d 8.6 f |
0.0 a 10.5 b 4.7 c 10.6 d 13.3 f |
0.0 a 11.2 b 5.3 c 11.6 d 14.4 f |
0.0 a 11.8 b 5.8 c 8.5 d 11.0 f |
0.0 a 11.7 b 5.7 c 15.2 d 18.3 f |
0.0 a 9.9 b 4.7 c 10.7 d 13.3 f |
0.0 a | 0.0 a | 0.0 a 10.8 b 3.7 c 17.3 d 20.4 f |
0.0 a 9.3 b 4.3 c 10.9 d 13.0 f |
0.0 a 10.2 b 5.2 c 17.5 d 20.2 f |
0.0 a | ||
mPW1PW91 | 0.0 a 5.8 b 1.0 c -12.7 d -10.1 f |
0.0 a 28.0 b 18.2 c 21.0 d 29.6 f |
0.0 a 16.2 b 10.8 c 14.6 d 22.2 f |
0.0 a 15.6 b 7.9 c 8.4 d 12.6 f |
0.0 a 16.2 b 10.6 c 12.7 d 15.7 f |
0.0 a 16.2 b 10.5 c 17.0 d 20.6 f |
0.0 a 16.9 b 11.1 c 17.9 d 21.6 f |
0.0 a 17.5 b 11.6 c 14.8 d 18.1 f |
0.0 a 12.3 b 6.5 c 16.6 d 20.5 f |
0.0 a 10.4 b 5.3 c 11.8 d 15.0 f |
0.0 a | 0.0 a | 0.0 a 16.8 b 9.7 c 23.9 d 27.9 f |
0.0 a 9.9 b 5.0 c 12.1 d 14.9 f |
0.0 a 10.9 b 5.9 c 18.7 d 22.0 f |
0.0 a | ||
M06-2X | 0.0 a | b c d f |
b c f |
|||||||||||||||
PBEPBE | 0.0 a 6.8 b 0.5 c -14.8 d -10.9 f |
0.0 a 22.6 b 11.8 c 14.5 d 23.5 f |
0.0 a 16.5 b 9.8 c 13.1 d 21.4 f |
0.0 a 16.2 b 7.6 c 7.7 d 12.9 f |
0.0 a 11.8 b 5.3 c 6.6 d 10.7 f |
0.0 a 11.8 b 5.1 c 10.6 d 15.1 f |
0.0 a 12.9 b 6.1 c 11.7 d 16.2 f |
0.0 a 13.3 b 6.3 c 8.7 d 12.7 f |
0.0 a 13.3 b 6.4 c 15.2 d 19.9 f |
0.0 a 11.4 b 5.3 c 10.9 d 15.4 f |
0.0 a | 0.0 a | 0.0 a 12.0 b 4.0 c 17.0 d 22.1 f |
0.0 a 10.9 b 4.9 c 10.7 d 14.7 f |
0.0 a 11.6 b 5.8 c 17.5 d 21.9 f |
0.0 a | ||
PBEPBEultrafine | 0.0 a | 0.0 a 11.7 b 5.2 c 6.7 d 10.7 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 11.7 b 6.0 c 12.4 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
HSEh1PBE | 0.0 a | 0.0 a 23.5 b 13.4 c 17.2 d 26.6 f |
0.0 a | 0.0 a | 0.0 a 11.8 b 6.1 c 12.6 f |
0.0 a | 0.0 a 12.7 b 6.7 c 18.6 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 10.8 b 5.6 c 17.1 f |
0.0 a | 0.0 a | ||
TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 10.5 b 4.7 c 4.2 d 6.7 f |
0.0 a | 0.0 a 11.1 b 5.2 c 9.3 d 12.3 f |
0.0 a | 0.0 a | 0.0 a 9.8 b 4.6 c 8.4 d 11.1 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a 9.3 b 4.2 c 8.6 d 10.9 f |
0.0 a | 0.0 a | ||
wB97X-D | 0.0 a | 0.0 a | 0.0 a 16.6 b 12.2 c 17.4 d 27.2 f |
0.0 a | 0.0 a 12.3 b 7.6 c 12.0 d 17.5 f |
0.0 a | 0.0 a 13.4 b 8.3 c 17.7 d |
0.0 a | 0.0 a 13.7 b 8.5 c 21.2 d |
0.0 a | 0.0 a | 0.0 a 13.1 b 8.1 c 19.7 d |
0.0 a 13.4 b 8.3 c 17.7 d |
0.0 a 11.9 b 7.7 c 17.5 d |
0.0 a | 0.0 a 11.8 b 8.0 c 17.7 d |
||
B97D3 | 0.0 a | 0.0 a 24.2 b 13.8 c 16.2 d 26.9 f |
0.0 a | 0.0 a | 0.0 a 14.6 b 7.9 c 10.4 d 16.7 f |
0.0 a | 0.0 a 15.4 b 8.5 c 15.1 d 21.8 f |
0.0 a | 0.0 a 15.6 b 8.6 c 18.0 d 24.9 f |
0.0 a | 0.0 a 14.1 b 8.4 c 14.5 d 21.3 f |
0.0 a 14.8 b 8.0 c 16.4 d 22.7 f |
0.0 a | 0.0 a 13.4 b 7.3 c 14.0 d 20.1 f |
0.0 a | 0.0 a 13.5 b 7.8 c 14.4 d 20.5 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 7.8 b 4.0 c -5.7 d -2.0 f |
0.0 a 25.1 b 18.4 c 18.0 d 29.7 f |
0.0 a 21.6 b 16.9 c 19.8 d 30.2 f |
0.0 a 20.4 b 14.9 c 13.7 d 22.1 f |
0.0 a 19.5 b 14.9 c 14.4 d 22.3 f |
0.0 a 14.2 c 22.1 d 30.1 f |
0.0 a | 0.0 a 23.4 b 18.0 c 14.6 d 23.8 f |
0.0 a 21.6 b 16.4 c 30.6 d 39.8 f |
0.0 a 19.7 b 15.4 c 20.0 d 29.4 f |
0.0 a | 0.0 a 22.3 b 16.8 c 41.0 f |
0.0 a 20.2 b 13.8 c 38.0 d 40.4 f |
0.0 a 14.4 c 32.5 f |
0.0 a | 0.0 a 32.8 f |
|
MP2=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 20.2 b 15.6 c 14.7 d 22.9 f |
0.0 a 19.7 b 14.8 c 22.9 d 31.1 f |
0.0 a 22.7 b 17.1 c 36.1 d 35.9 f |
0.0 a 23.7 b 15.1 d 24.5 f |
0.0 a 21.8 b 16.7 c 31.3 d 40.8 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 34.9 f |
0.0 a | 0.0 a | ||
MP3 | 0.0 a 14.9 b 10.9 c 13.2 d 19.1 f |
0.0 a | 0.0 a | 0.0 a | ||||||||||||||
MP3=FULL | 0.0 a | 0.0 a 15.5 b 11.5 c 13.6 d 19.8 f |
0.0 a 17.8 b 12.9 c 24.1 d 31.2 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||
MP4 | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||
MP4=FULL | 0.0 a | 0.0 a | ||||||||||||||||
B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 13.2 b 8.4 c 13.4 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 12.7 b 8.0 c 15.4 d 20.0 f |
0.0 a | 0.0 a | ||
B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||
Configuration interaction | CID | 0.0 a | 0.0 a | 0.0 a | 0.0 a 13.0 b 9.6 c 13.1 d 17.3 f |
0.0 a | ||||||||||||
CISD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 13.1 b 9.7 c 19.1 d 17.3 f |
0.0 a | |||||||||||||
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 22.8 b 16.3 c 27.4 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a 19.8 d 25.5 f |
0.0 a 22.9 d 29.7 f |
0.0 a | 0.0 a 27.6 d 34.3 f |
0.0 a | 0.0 a | |||||||
QCISD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
QCISD(T)=FULL | 0.0 a | |||||||||||||||||
Coupled Cluster | CCD | 0.0 a | 0.0 a | 0.0 a | 0.0 a 14.7 b 10.9 c 13.5 d 19.0 f |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
CCSD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||
CCSD=FULL | 0.0 a | |||||||||||||||||
CCSD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||
CCSD(T)=FULL | 0.0 a | |||||||||||||||||
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 8.3 b 8.5 c 9.7 d 10.8 f |
0.0 a 7.7 b 7.5 c 12.0 d 12.8 f |
0.0 a 9.5 b 7.1 c 9.5 d 9.9 f |
0.0 a 8.3 b 6.2 c 10.3 d 10.3 f |
0.0 a 10.0 b 6.7 c 9.6 d 10.9 f |
0.0 a 10.6 b 7.1 c 9.5 d 10.8 f |
0.0 a 6.6 b 4.1 c 13.6 d 13.4 f |
||
density functional | B1B95 | NC NC NC NC |
NC NC NC NC |
|||||||
B3LYP | 0.0 a 10.9 b 8.4 c 4.8 d 7.3 f |
0.0 a 10.2 b 8.1 c 7.6 d 10.2 f |
0.0 a 12.2 b 7.0 c 3.8 d 5.7 f |
0.0 a 10.8 b 6.3 c 6.0 d 8.0 f |
0.0 a 12.5 b 6.6 c 3.1 d 6.2 f |
0.0 a 12.7 b 6.6 c 2.5 d 5.4 f |
0.0 a 8.8 b 4.3 c 10.3 d 12.4 f |
|||
PBEPBE | 0.0 a 10.9 b 5.1 c 10.3 d 14.4 f |
|||||||||
wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||
Moller Plesset perturbation | MP2 | 0.0 a 18.0 b 16.6 c 17.9 d 26.3 f |
0.0 a 20.5 b 18.1 c 21.1 d 30.5 f |
0.0 a 22.0 b 18.0 c 19.2 d 28.4 f |
0.0 a 23.7 b 19.8 c 20.8 d 30.7 f |
0.0 a 20.0 b 15.0 c 16.5 d 26.6 f |
0.0 a 21.4 b 16.0 c 16.9 d 26.8 f |
0.0 a 19.2 b 14.7 c 23.5 d 32.8 f |
6-311+G(3df,2p) | cc-pVDZ | aug-cc-pVDZ | ||
---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 20.7 b 14.0 c 32.3 d 41.0 f |
||
MP2FC// B3LYP/6-31G* | 0.0 a 20.1 b 13.5 c 31.9 d 40.7 f |
|||
MP2FC// MP2FC/6-31G* | 0.0 a | 0.0 a 41.7 d 41.4 f |
0.0 a 23.1 b 17.5 c 45.2 f |
|
MP4// HF/6-31G* | 0.0 a 16.6 b 10.6 c 30.8 d 37.7 f |
|||
MP4// MP2/6-31G* | 0.0 a | |||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 15.9 b 10.1 c 30.5 d 37.0 f |
||
CCSD(T)// HF/6-31G* | 0.0 a 17.8 b 11.5 c 31.5 d 39.2 f |
|||
CCSD// MP2FC/6-31G* | 0.0 a | |||
CCSD(T)// MP2FC/6-31G* | 0.0 a |