return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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

Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C4H10S

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C(CH3)3SH 75661 2-Propanethiol, 2-methyl-   sketch of 2-Propanethiol, 2-methyl-
b C2H5SC2H5 352932 Diethyl sulfide   sketch of Diethyl sulfide
c CH2(SH)CH(CH3)CH3 513440 1-Propanethiol, 2-methyl-   sketch of 1-Propanethiol, 2-methyl-
d CH3CH(SH)CH2CH3 513531 2-Butanethiol   sketch of 2-Butanethiol
e CH3C(SCH3)HCH3 1551219 Propane, 2-(methylthio)-   sketch of Propane, 2-(methylthio)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3
NC
NC
NC
NC
G3B3
NC
NC
NC
NC
G3MP2
NC
NC
NC
NC
CBS-Q
NC
NC
NC
NC

Methods with standard basis sets
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
hartree fock HF
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
8.1 b
6.8 c
4.4 d
8.2 e

NC
NC
NC
0.0 a
14.9 b
7.6 c
5.0 d
14.7 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
14.8 b
7.3 c
4.7 d
15.0 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
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
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
   
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
SVWN   0.0 a
41.1 b
28.1 c
15.6 d
25.4 e
    0.0 a
25.6 b
17.2 c
9.9 d
15.3 e
  0.0 a
31.3 b
18.3 c
10.5 d
20.5 e
        0.0 a
35.5 b
18.0 c
10.7 d
24.5 e
       
BLYP
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
5.3 b
9.3 c
4.0 d
3.4 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
   
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
B1B95
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
   
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
B3LYP
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
16.1 b
10.3 c
5.3 d
13.5 e

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
14.4 b
9.7 c
4.9 d
12.2 e

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
19.4 b
9.1 c
5.2 d
16.8 e
0.0 a
12.2 b
8.4 c
4.7 d
10.2 e
B3LYPultrafine        
NC
NC
NC
NC
 
NC
NC
           
NC
NC
NC
 
NC
NC
NC
NC
B3PW91 0.0 a
-12.1 b
5.5 c
0.8 d
-14.2 e

NC
NC
NC
NC

NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
17.7 b
11.4 c
5.9 d
14.6 e

NC
NC
NC
NC
   
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
mPW1PW91 0.0 a
-10.2 b
5.9 c
1.4 d
-12.9 e

NC
NC
NC
NC
0.0 a
21.0 b
15.7 c
10.9 d
13.6 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
   
NC
NC
NC
NC
0.0 a
14.3 b
9.8 c
5.2 d
11.6 e

NC
NC
NC
NC
 
M06-2X     0.0 a
22.0 b
  0.0 a
22.0 b
18.9 c
12.6 d
14.7 e
                     
PBEPBE 0.0 a
-10.8 b
7.0 c
1.1 d
-14.9 e

NC
NC
NC
NC
0.0 a
20.7 b
16.2 c
10.1 d
12.5 e
0.0 a
12.2 b
16.1 c
7.8 d
7.1 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
 
NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
21.3 b
11.3 c
5.9 d
16.9 e
 
PBEPBEultrafine        
NC
NC
NC
NC
                     
PBE1PBE         0.0 a
11.7 b
11.4 c
6.1 d
7.9 e
                     
HSEh1PBE   0.0 a
25.5 b
23.0 c
13.5 d
16.1 e
    0.0 a
11.9 b
11.5 c
6.1 d
  0.0 a
17.9 b
12.2 c
6.7 d
            0.0 a
16.5 b
10.5 c
5.7 d
   
TPSSh         0.0 a
6.1 b
10.3 c
4.9 d
3.5 e
  0.0 a
11.6 b
10.8 c
5.4 d
8.6 e
    0.0 a
10.5 b
9.7 c
4.8 d
7.8 e
      0.0 a
10.3 b
9.3 c
4.5 d
8.0 e
   
wB97X-D     0.0 a
26.2 b
16.4 c
12.5 d
16.7 e
  0.0 a
16.3 b
12.2 c
8.1 d
11.9 e
  0.0 a
22.3 b
13.3 c
8.7 d
17.7 e
  0.0 a
26.3 b
13.7 c
9.0 d
21.3 e
    0.0 a
18.6 b
10.1 c
5.0 d
13.2 e
0.0 a
22.3 b
13.3 c
8.7 d
17.7 e
0.0 a
21.3 b
12.2 c
8.5 d
17.9 e
  0.0 a
21.4 b
11.7 c
8.7 d
18.0 e
B97D3   0.0 a
25.7 b
23.6 c
14.0 d
15.2 e
    0.0 a
16.0 b
14.2 c
7.9 d
9.9 e
      0.0 a
24.1 b
15.1 c
8.6 d
17.5 e
            0.0 a
19.7 b
13.2 c
7.8 d
13.9 e
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
Moller Plesset perturbation MP2 0.0 a
-2.2 b
7.9 c
4.3 d
-5.9 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
0.0 a
21.5 b
19.2 c
14.8 d
13.7 e

NC
NC
NC
  0.0 a
22.9 b
22.8 c
17.8 d
13.9 e

NC
NC
NC
NC
0.0 a
28.7 b
19.4 c
15.4 d
19.5 e
  0.0 a
39.7 b
21.7 c
16.5 d
30.1 e

NC
NC
NC
NC

NC
NC
   
MP2=FULL        
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
0.0 a
40.1 b
21.3 c
16.6 d
30.7 e
             
MP3        
NC
NC
NC
NC
                     
MP3=FULL         0.0 a
19.0 b
15.1 c
11.4 d
13.0 e
  0.0 a
30.4 b
17.5 c
12.9 d
23.5 e
                 
B2PLYP         0.0 a
12.8 b
12.9 c
8.4 d
8.5 e
                0.0 a
19.4 b
12.4 c
8.1 d
14.8 e
   
B2PLYP=FULLultrafine        
NC
NC
NC
                     
Configuration interaction CID        
NC
NC
NC
NC
                     
CISD        
NC
NC
NC
NC
                     
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
Quadratic configuration interaction QCISD  
NC
NC
NC
      0.0 a
24.7 b
19.1 e

NC
NC
 
NC
NC
             
Coupled Cluster CCD        
NC
NC
NC
NC
                     
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF
-98359.0 b
-98361.0 c
-98360.7 d
-98360.1 e

-98627.8 b
-98632.5 c
-98632.5 d
-98628.5 e

-98395.1 b
-98395.1 c
-98397.2 d
-98395.5 e

-98665.6 b
-98667.2 c
-98669.1 d
-98665.5 e

NC
NC
NC
NC

NC
NC
NC
NC
density functional B1B95
NC
NC
NC
NC

NC
NC
NC
NC
       
B3LYP
NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC
Moller Plesset perturbation MP2
-99366.6 b
-99374.4 c
-99375.5 d
-99374.9 e

NC
NC
NC
NC

-99514.5 b
-99520.6 c
-99524.0 d
-99523.6 e

NC
NC
NC
NC

NC
NC
NC
NC

NC
NC
NC
NC

Single point energy calculations (select basis sets)
cc-pVDZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G*
NC
NC
NC
NC
   
MP2FC// B3LYP/6-31G*
NC
NC
NC
NC
   
MP2FC// MP2FC/6-31G*
NC
NC

NC
NC
NC

NC
NC
NC
NC
MP4// HF/6-31G*
NC
NC
NC
NC
   
Coupled Cluster CCSD// HF/6-31G*
NC
NC
NC
NC
   
CCSD(T)// HF/6-31G*
NC
NC
NC
NC
   
CCSD// MP2FC/6-31G*    
NC
NC
NC
NC
CCSD(T)// MP2FC/6-31G*    
NC
NC
NC
NC
NC = not calculated
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 Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.