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

Isomers of C5H12S

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C5H12S 110667 1-Pentanethiol   sketch of 1-Pentanethiol
b C5H12S 541311 1-Butanethiol, 3-methyl-   sketch of 1-Butanethiol, 3-methyl-
c C5H12S 628295 Butane, 1-(methylthio)-   sketch of Butane, 1-(methylthio)-
d C5H12S 1679089 1-Propanethiol, 2,2-dimethyl-   sketch of 1-Propanethiol, 2,2-dimethyl-
e C5H12S 1679090 2-Butanethiol, 2-methyl-   sketch of 2-Butanethiol, 2-methyl-
f C5H12S 1878188 1-Butanethiol, 2-methyl-   sketch of 1-Butanethiol, 2-methyl-
g C5H12S 2084186 2-Butanethiol, 3-methyl-   sketch of 2-Butanethiol, 3-methyl-
h C5H12S 4110503 Ethyl propyl sulfide 14.7 sketch of Ethyl propyl sulfide
i C5H12S 5145993 Propane, 2-(ethylthio)-   sketch of Propane, 2-(ethylthio)-
j C5H12S 6163640 Propane, 2-methyl-2-(methylthio)- 0.0 sketch of Propane, 2-methyl-2-(methylthio)-
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G1 NC
NC
NC
NC
NC
NC
G2MP2 NC
NC
NC
NC
NC
NC
G2 NC
NC
NC
NC
NC
NC
G3 17.0 a
14.0 b
25.2 c
-6.1 d
-9.0 e
10.7 f
0.9 g
23.5 h
16.0 i
0.0 j
G3B3 16.1 a
11.8 b
24.3 c
-7.8 d
-10.5 e
9.6 f
-0.2 g
22.5 h
16.0 i
0.0 j
G3MP2 15.6 a
12.6 b
24.7 c
-6.9 d
-9.7 e
9.3 f
-0.2 g
23.3 h
15.8 i
0.0 j

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 6.2 a
13.3 b
-7.4 c
7.9 d
11.1 e
12.1 f
14.3 g
-4.9 h
1.2 i
0.0 j
19.9 a
21.9 b
17.4 c
8.1 d
3.4 e
19.9 f
13.7 g
14.4 h
10.0 i
0.0 j
7.2 a
9.6 b
9.7 c
-3.2 d
-1.7 e
8.1 f
5.8 g
9.5 h
9.4 i
0.0 j
5.6 a
11.6 b
5.0 c
6.0 d
2.4 e
11.1 f
9.1 g
2.8 h
3.3 i
0.0 j
-6.0 a
1.4 b
-2.8 c
-1.4 d
-1.5 e
2.0 f
2.9 g
-3.4 h
1.0 i
0.0 j
-10.8 a
-3.6 b
-2.3 c
-6.7 d
-6.9 e
-3.1 f
-2.3 g
-2.7 h
1.3 i
0.0 j
-10.9 a
-3.7 b
-2.0 c
-7.2 d
-7.5 e
-3.3 f
-2.8 g
-2.5 h
1.5 i
0.0 j
-4.7 a
2.4 b
-1.7 c
-1.0 d
-1.2 e
3.2 f
3.6 g
-2.7 h
1.3 i
0.0 j
-12.7 a
-5.9 b
-1.1 c
-9.4 d
-9.8 e
-5.5 f
-4.9 g
-1.8 h
1.5 i
0.0 j
-11.6 a
-4.1 b
-3.2 c
-6.5 d
-6.5 e
-3.5 f
-2.6 g
-3.6 h
0.8 i
0.0 j
-11.3 a
-3.8 b
-2.6 c
-6.7 d
-6.7 e
-3.5 f
-2.7 g
-2.9 h
1.4 i
0.0 j
-12.1 a
-4.7 b
-2.3 c
-7.8 d
-8.0 e
-4.3 f
-3.7 g
-3.1 h
1.2 i
0.0 j
-12.6 a
-4.5 b
-4.2 c
-6.5 d
-6.4 e
-4.0 f
-2.8 g
-4.5 h
0.5 i
0.0 j
-15.8 a
-8.4 b
-1.0 c
-12.3 d
-13.8 e
-8.5 f
-8.3 g
-1.2 h
1.6 i
0.0 j
-12.6 a
-4.5 b
-3.7 c
-6.8 d
-6.8 e
-4.2 f
-3.0 g
-4.0 h
0.7 i
0.0 j
-16.4 a
-8.7 b
-1.4 c
-12.0 d
-12.5 e
-8.5 f
-8.2 g
-2.3 h
1.2 i
0.0 j
-12.9 a
-4.8 b
-4.0 c
-6.8 d
-6.8 e
-4.3 f
-3.1 g
-4.3 h
0.6 i
0.0 j
density functional LSDA
33.6 b
12.2 c
19.2 e
29.5 f
24.8 g
14.6 h
9.2 i
0.0 j

32.2 b
43.4 c
0.6 d
-5.2 e
26.0 f
9.3 g
38.8 h
19.5 i
0.0 j

24.2 b
34.6 c
-0.6 d
-4.2 e
18.8 f
5.9 g
33.3 h
19.2 i
0.0 j

24.1 b
30.2 c
0.9 d
-3.1 e
19.6 f
6.7 g
27.1 h
14.4 i
0.0 j

18.7 b
23.9 c
2.5 d
-2.5 e
15.1 f
4.7 g
22.3 h
13.3 i
0.0 j

15.0 b
24.4 c
-1.7 d
-6.5 e
11.1 f
0.7 g
23.2 h
13.7 i
0.0 j

15.6 b
25.0 c
-2.2 d
-7.3 e
11.7 f
0.7 g
23.3 h
14.2 i
0.0 j

18.0 b
26.1 c
0.2 d
-4.4 e
14.9 f
3.8 g
23.6 h
13.8 i
0.0 j

12.7 b
27.7 c
-5.9 d
-10.6 e
8.8 f
-2.3 g
25.5 h
14.7 i
0.0 j

14.9 b
25.7 c
-3.0 d
-7.3 e
10.7 f
-0.0 g
24.3 h
14.9 i
0.0 j
     
8.9 b
24.7 c
-13.6 e
4.3 f
-6.1 g
23.6 h
13.4 i
0.0 j

12.7 b
24.1 c
-4.7 d
-8.3 e
8.3 f
-1.6 g
22.5 h
13.9 i
0.0 j

7.9 b
26.4 c
-9.9 d
-13.6 e
4.0 f
-6.7 g
24.7 h
14.9 i
0.0 j
 
BLYP 23.1 a
27.6 b
-0.8 c
21.2 d
20.5 e
25.4 f
24.4 g
0.6 h
2.0 i
0.0 j
22.2 a
24.6 b
16.8 c
14.6 d
5.4 e
14.8 g
13.0 h
7.3 i
0.0 j
  13.4 a
18.5 b
8.2 c
13.8 d
6.3 e
17.0 f
12.7 g
5.4 h
3.3 i
0.0 j
5.1 a
10.7 b
2.6 c
6.4 d
9.9 f
7.5 g
1.1 h
1.8 i
0.0 j
1.5 a
6.5 b
2.6 c
2.9 d
-0.8 e
5.9 f
3.5 g
1.5 h
2.0 i
0.0 j
1.4 a
7.2 b
2.9 c
3.0 d
-0.9 e
6.5 f
3.8 g
1.2 h
2.0 i
0.0 j
  -0.7 a
4.8 b
3.4 c
0.5 d
-3.2 e
4.1 f
1.7 g
1.4 h
1.6 i
0.0 j
2.0 a
6.8 b
4.0 c
1.8 d
-1.4 e
5.8 f
3.0 g
2.6 h
2.9 i
0.0 j
      -4.5 a
0.7 b
2.7 c
-3.0 d
-7.2 e
-0.4 f
-2.6 g
1.7 h
1.6 i
0.0 j
-0.8 a
5.1 b
1.0 c
2.1 d
-1.0 e
4.4 f
2.8 g
-0.6 h
0.8 i
0.0 j
-5.1 a
0.0 b
3.6 c
-4.5 d
-6.7 e
-0.8 f
-2.7 g
2.0 h
2.5 i
0.0 j
 
B1B95 19.2 a
23.6 b
-1.2 c
16.5 d
16.4 e
22.1 f
19.7 g
0.5 h
3.1 i
0.0 j
  21.7 a
19.0 b
20.6 c
0.9 d
-1.2 e
15.5 f
7.4 g
19.6 h
12.9 i
0.0 j
18.2 a
19.9 b
14.9 c
11.4 d
2.7 e
18.2 f
11.4 g
11.9 h
6.6 i
0.0 j
8.5 a
11.4 b
7.9 c
5.6 d
1.6 e
10.3 f
6.0 g
6.5 h
3.8 i
0.0 j
5.1 a
7.9 b
8.4 c
0.8 d
-3.3 e
6.6 f
2.2 g
7.1 h
4.3 i
0.0 j
6.2 a
9.2 b
9.9 c
1.4 d
-2.6 e
7.9 f
3.2 g
8.4 h
6.3 i
0.0 j
10.1 a
12.9 b
10.1 c
4.6 d
0.2 e
11.6 f
6.7 g
8.0 h
4.9 i
0.0 j
4.0 a
6.5 b
10.7 c
-2.3 d
-6.4 e
4.6 f
-0.3 g
8.9 h
5.0 i
0.0 j
4.6 a
7.5 b
7.8 c
0.0 d
-3.2 e
6.1 f
1.8 g
6.7 h
3.9 i
0.0 j
      -1.5 a
1.9 b
8.1 c
-5.7 d
-10.3 e
0.1 f
-4.2 g
7.0 h
4.5 i
0.0 j
3.2 a
6.9 b
7.3 c
-1.1 d
-4.1 e
5.0 f
0.4 g
6.1 h
4.2 i
0.0 j
-1.2 a
1.4 b
9.5 c
-6.9 d
-10.0 e
-0.3 f
-4.8 g
7.9 h
4.7 i
0.0 j
 
B3LYP 21.0 a
25.0 b
-0.7 c
18.0 d
18.2 e
23.0 f
22.2 g
1.1 h
2.9 i
0.0 j
23.4 a
24.1 b
19.6 c
11.6 d
3.3 e
21.4 f
13.6 g
15.9 h
9.3 i
0.0 j
13.5 a
14.1 b
12.4 c
2.5 d
0.5 e
11.9 f
7.6 g
11.4 h
8.8 i
0.0 j
12.6 a
16.9 b
9.2 c
10.8 d
15.5 f
10.8 g
6.5 h
4.3 i
0.0 j
4.1 a
8.9 b
3.1 c
4.3 d
1.3 e
8.4 f
5.9 g
1.9 h
2.6 i
0.0 j
0.3 a
4.8 b
3.4 c
-0.0 d
-2.9 e
4.3 f
1.7 g
2.4 h
3.0 i
0.0 j
0.3 a
5.2 b
3.7 c
-0.1 d
-3.2 e
4.4 f
1.7 g
2.4 h
3.1 i
0.0 j
4.3 a
9.2 b
3.7 c
4.3 d
1.1 e
8.9 f
6.3 g
1.7 h
2.4 i
0.0 j
-1.5 a
3.0 b
4.8 c
-2.8 d
-5.6 e
2.3 f
-0.5 g
3.1 h
3.1 i
0.0 j
0.3 a
4.6 b
4.0 c
-0.9 d
-3.4 e
3.8 f
1.1 g
3.0 h
3.5 i
0.0 j
-0.3 a
4.4 b
3.4 c
-0.9 d
-2.9 e
3.6 f
1.3 g
2.4 h
3.3 i
0.0 j
-1.6 a
3.3 b
3.8 c
-2.3 d
-4.7 e
2.4 f
0.1 g
2.1 h
2.8 i
0.0 j
-1.5 a
3.8 b
2.1 c
-1.1 d
-2.9 e
3.0 f
1.0 g
1.1 h
2.5 i
0.0 j
-5.7 a
-1.1 b
3.7 c
-6.2 d
-9.6 e
-2.1 f
-4.5 g
3.0 h
2.7 i
0.0 j
-1.9 a
3.4 b
2.2 c
-1.1 d
2.6 f
0.7 g
1.0 h
2.3 i
0.0 j
-6.1 a
-1.7 b
4.6 c
-9.0 e
-2.4 f
-4.8 g
3.3 h
3.5 i
0.0 j
-2.1 a
3.1 b
2.4 c
-1.7 d
2.4 f
0.4 g
1.2 h
2.8 i
0.0 j
B3LYPultrafine         4.1 a
9.4 b
3.3 c
4.5 d
1.8 e
8.5 f
6.2 g
2.2 h
2.8 i
0.0 j
                      -2.3 a
3.4 b
2.5 c
-1.2 d
-3.1 e
2.4 f
0.6 g
1.5 h
2.8 i
0.0 j
B3PW91 17.8 a
23.1 b
-2.6 c
16.7 d
17.0 e
21.2 f
21.0 g
-0.9 h
2.1 i
0.0 j
26.4 a
26.4 b
22.7 c
11.8 d
2.5 e
23.3 f
13.9 g
18.4 h
10.9 i
0.0 j
16.8 a
16.1 b
15.1 c
2.5 d
0.1 e
14.2 f
8.5 g
13.7 h
10.4 i
0.0 j
13.8 a
18.0 b
10.4 c
11.1 d
3.5 e
16.3 f
11.1 g
7.2 h
4.7 i
0.0 j
5.6 a
10.4 b
4.0 c
5.0 d
9.7 f
6.7 g
2.5 h
3.2 i
0.0 j
2.0 a
6.4 b
4.6 c
0.7 d
-2.8 e
5.5 f
2.5 g
3.3 h
3.6 i
0.0 j
2.0 a
6.8 b
5.1 c
0.4 d
-3.3 e
5.6 f
2.2 g
3.6 h
3.8 i
0.0 j

10.2 b
5.7 c
4.0 d
0.4 e
9.6 f
6.2 g
3.5 h
3.5 i
0.0 j
0.4 a
4.3 b
6.8 c
-3.1 d
-6.3 e
3.1 f
-0.3 g
5.0 h
4.2 i
0.0 j
1.3 a
5.8 b
4.3 c
-3.0 e
4.7 f
1.8 g
3.1 h
3.7 i
0.0 j
      -3.9 a
0.6 b
5.1 c
-5.3 d
-9.7 e
-0.9 f
-3.9 g
4.0 h
3.4 i
0.0 j
-0.7 a
4.5 b
3.2 c
-1.0 d
-3.6 e
3.2 f
0.7 g
1.9 h
3.1 i
0.0 j
-4.3 a
0.1 b
5.7 c
-6.4 d
-9.0 e
-1.2 f
-4.3 g
4.0 h
4.0 i
0.0 j
 
mPW1PW91 18.7 a
23.1 b
-1.1 c
15.6 d
16.3 e
21.1 f
20.4 g
0.9 h
3.1 i
0.0 j
28.7 a
27.1 b
25.6 c
10.7 d
1.6 e
13.6 g
21.4 h
12.5 i
0.0 j
18.8 a
17.6 b
17.5 c
1.4 d
-0.7 e
14.9 f
8.3 g
16.3 h
11.8 i
0.0 j
15.4 a
18.8 b
12.3 c
10.4 d
3.3 e
17.0 f
11.1 g
9.3 h
5.8 i
0.0 j
7.2 a
10.9 b
6.1 c
4.4 d
0.9 e
10.1 f
6.4 g
4.6 h
4.4 i
0.0 j
3.5 a
6.9 b
6.7 c
-0.1 d
-3.4 e
5.9 f
2.1 g
5.5 h
4.8 i
0.0 j
3.5 a
7.0 b
7.1 c
-0.5 d
-4.0 e
5.9 f
1.8 g
5.6 h
5.0 i
0.0 j
7.3 a
10.7 b
7.7 c
3.2 d
-0.2 e
9.9 f
5.9 g
5.7 h
4.8 i
0.0 j
1.6 a
4.6 b
8.7 c
-3.8 d
-6.9 e
3.4 f
-0.7 g
7.0 h
5.4 i
0.0 j
2.5 a
6.3 b
6.0 c
-0.9 d
-3.4 e
5.0 f
1.6 g
4.9 h
4.6 i
0.0 j
      -2.3 a
1.2 b
7.3 c
-6.1 d
-10.3 e
-0.5 f
-4.2 g
6.2 h
0.0 j
0.7 a
5.1 b
5.0 c
-1.8 d
-4.1 e
3.7 f
0.6 g
3.8 h
4.3 i
0.0 j
-2.9 a
0.7 b
7.5 c
-6.9 d
-9.5 e
-0.8 f
-4.5 g
5.8 h
5.1 i
0.0 j
 
M06-2X     31.7 a
22.6 b
28.1 c
-5.0 d
-2.3 e
19.0 f
7.7 g
25.0 h
23.9 i
0.0 j
  NC
NC
NC
NC
NC
NC
NC
                       
PBEPBE 24.0 a
27.3 b
1.8 c
19.1 d
18.6 e
24.8 f
23.0 g
3.5 h
3.6 i
0.0 j
29.3 a
28.7 b
26.1 c
13.0 d
2.1 e
24.3 f
14.0 g
21.7 h
12.1 i
0.0 j
20.5 a
19.3 b
18.6 c
3.4 d
0.1 e
16.0 f
8.6 g
17.1 h
11.6 i
0.0 j
17.8 a
21.0 b
14.4 c
11.8 d
3.7 e
18.6 f
11.8 g
11.3 h
6.4 i
0.0 j
10.3 a
13.7 b
8.2 c
2.0 e
12.0 f
7.6 g
6.6 h
4.9 i
0.0 j
6.9 a
10.0 b
8.7 c
2.3 d
-2.1 e
8.1 f
3.6 g
7.3 h
5.3 i
0.0 j
6.9 a
10.5 b
9.1 c
2.0 d
-2.5 e
8.6 f
3.6 g
7.4 h
5.5 i
0.0 j
10.2 a
13.5 b
9.4 c
5.5 d
0.9 e
12.0 f
7.1 g
6.9 h
4.9 i
0.0 j
5.1 a
7.7 b
10.6 c
-5.3 d
-5.4 e
5.9 f
0.8 g
8.5 h
5.6 i
0.0 j
6.6 a
9.4 b
8.8 c
-2.3 e
7.6 f
2.9 g
7.4 h
5.6 i
0.0 j
6.5 a
9.4 b
8.9 c
0.8 d
-2.3 e
7.3 f
2.7 g
7.4 h
6.0 i
0.0 j
  5.5 a
9.0 b
7.5 c
-2.1 e
6.9 f
2.7 g
6.1 h
5.1 i
0.0 j
1.0 a
4.0 b
9.0 c
-3.4 d
-8.7 e
1.6 f
-2.8 g
7.8 h
5.0 i
0.0 j
4.7 a
8.3 b
7.4 c
0.5 d
-2.6 e
6.4 f
2.2 g
5.8 h
4.8 i
0.0 j
0.5 a
3.5 b
9.7 c
-4.7 d
-8.2 e
1.2 f
-3.2 g
7.8 h
5.7 i
0.0 j
 
PBEPBEultrafine         10.5 a
13.9 b
8.3 c
6.5 d
2.5 e
12.3 f
7.5 g
7.0 h
5.0 i
0.0 j
                       
PBE1PBE         8.6 a
11.7 b
7.8 c
0.5 e
10.4 f
6.2 g
6.4 h
5.4 i
0.0 j
                       
HSEh1PBE   30.0 a
27.7 b
27.6 c
0.7 e
24.3 f
13.0 g
23.4 h
13.3 i
0.0 j
    9.0 a
11.7 b
8.2 c
0.3 e
10.7 f
6.2 g
6.8 h
5.5 i
0.0 j
  5.2 a
7.9 b
9.2 c
-4.5 e
6.6 f
1.6 g
7.8 h
6.1 i
0.0 j
              2.7 a
5.8 b
7.3 c
-4.7 e
4.4 f
0.2 g
6.2 h
5.5 i
0.0 j
   
TPSSh         9.0 a
13.8 b
5.5 c
3.5 e
12.2 f
8.9 g
3.7 h
3.7 i
0.0 j
  5.2 a
9.9 b
6.3 c
-1.2 e
8.1 f
4.3 g
4.5 h
4.2 i
0.0 j
    4.8 a
9.3 b
5.6 c
-0.7 e
7.4 f
4.0 g
4.1 h
4.2 i
0.0 j
        2.5 a
7.9 b
4.3 c
-1.5 e
5.9 f
3.0 g
2.8 h
3.5 i
0.0 j
   
wB97X-D     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
  5.4 a
2.8 b
12.4 c
-4.6 d
-4.2 e
5.1 f
2.0 g
13.8 h
8.8 i
0.0 j
B97D3   NC
NC
NC
NC
NC
NC
    NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
NC
  11.4 a
10.9 b
16.9 c
-5.9 e
8.7 f
2.4 g
14.8 h
8.5 i
0.0 j
  12.9 a
12.5 b
15.5 c
-2.9 e
10.3 f
4.3 g
14.0 h
8.9 i
0.0 j
      11.2 a
11.5 b
14.2 c
-3.3 e
9.3 f
3.8 g
12.4 h
7.9 i
0.0 j
  11.2 a
11.4 b
14.5 c
-0.6 d
-3.3 e
9.1 f
3.7 g
12.8 h
8.3 i
0.0 j
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 17.1 a
20.7 b
2.0 c
10.4 d
11.9 e
18.8 f
17.3 g
4.2 h
6.0 i
0.0 j
36.6 a
32.4 b
31.7 c
9.6 d
4.6 e
29.2 f
17.4 g
29.4 h
17.9 i
0.0 j
28.7 a
24.6 b
27.2 c
1.2 d
-0.3 e
21.1 f
11.0 g
25.8 h
17.4 i
0.0 j
27.2 a
26.0 b
23.0 c
8.7 d
4.4 e
23.9 f
14.4 g
20.8 h
13.0 i
0.0 j
25.0 a
23.4 b
21.4 c
5.4 d
2.9 e
21.6 f
12.5 g
19.4 h
13.4 i
0.0 j
16.7 a
14.7 b
21.3 c
-2.9 d
-5.5 e
12.9 f
3.8 g
19.2 h
12.9 i
0.0 j
  33.6 a
29.9 b
26.8 c
8.8 d
5.7 e
28.2 f
17.2 g
23.7 h
0.0 j
15.5 a
11.4 b
26.0 c
-8.9 d
-11.3 e
9.6 f
-1.0 g
23.3 h
15.5 i
0.0 j
23.9 a
19.7 b
25.4 c
-0.3 d
-2.4 e
17.4 f
7.0 g
23.5 h
16.0 i
0.0 j
  NC
NC
NC
NC
NC
NC
NC
19.2 a
15.4 b
24.9 c
-4.2 d
-6.2 e
13.0 f
2.7 g
23.0 h
0.0 j
11.1 a
8.3 b
23.7 c
-10.7 d
-13.9 e
6.1 f
-3.6 g
22.3 h
14.5 i
0.0 j
NC
NC
NC
NC
   
MP2=FULL         26.6 a
24.7 b
22.7 c
5.7 d
3.0 e
22.6 f
13.1 g
20.4 h
14.2 i
0.0 j
    34.0 a
30.1 b
27.4 c
8.5 d
5.5 e
28.3 f
17.2 g
24.4 h
16.6 i
0.0 j
15.8 a
11.3 b
26.7 c
-9.4 d
-11.7 e
9.5 f
-1.2 g
24.0 h
15.9 i
0.0 j
               
MP3         13.7 a
14.6 b
13.4 c
1.6 d
0.2 e
13.3 f
7.5 g
12.4 h
9.4 i
0.0 j
                       
MP3=FULL         15.0 a
15.6 b
14.4 c
1.8 d
0.3 e
14.2 f
8.0 g
13.3 h
10.1 i
0.0 j
  8.9 a
9.0 b
17.1 c
-8.9 e
7.4 f
-0.1 g
16.1 h
11.3 i
0.0 j
                   
B2PLYP         11.9 a
14.3 b
9.9 c
4.6 d
2.0 e
13.3 f
8.4 g
8.4 h
6.7 i
0.0 j
                  5.8 a
7.9 b
10.5 c
-2.4 d
-4.4 e
6.4 f
1.4 g
9.1 h
7.3 i
0.0 j
   
B2PLYP=FULLultrafine         -0.1 a
5.8 b
1.1 c
1.6 d
0.1 e
5.7 f
4.5 g
0.4 h
2.5 i
0.0 j
                       
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         0.8 a
6.1 b
2.3 c
0.2 d
0.8 e
5.9 f
5.6 g
1.3 h
3.9 i
0.0 j
-5.0 a
0.5 b
-0.2 c
-4.3 d
-2.2 e
1.2 f
1.8 g
-0.4 h
3.2 i
0.0 j
-0.0 a
6.5 b
1.5 c
1.1 d
-0.2 e
6.1 f
5.1 g
-0.5 h
2.5 i
0.0 j
-5.2 a
1.7 b
-1.8 c
-2.2 d
-1.7 e
2.5 f
2.9 g
-2.5 h
2.0 i
0.0 j
1.4 a
7.6 b
2.7 c
2.4 d
0.1 e
7.0 f
6.0 g
1.5 h
3.4 i
0.0 j
2.5 a
8.7 b
3.4 c
3.2 d
0.4 e
8.0 f
6.6 g
1.9 h
3.7 i
0.0 j
density functional B1B95         17.0 a
17.2 b
13.1 c
9.1 d
5.7 e
16.6 f
12.7 g
10.7 h
8.5 i
0.0 j
11.7 a
12.1 b
9.9 c
3.5 d
3.0 e
11.6 f
8.2 g
8.7 h
7.3 i
0.0 j
       
B3LYP         12.8 a
15.6 b
7.9 c
8.6 d
6.3 e
14.7 f
11.3 g
5.9 h
4.6 i
0.0 j
7.8 a
10.5 b
6.3 c
3.7 d
3.0 e
10.2 f
7.5 g
5.3 h
5.0 i
0.0 j
12.2 a
16.9 b
6.8 c
10.2 d
6.0 e
15.8 f
11.4 g
4.1 h
3.4 i
0.0 j
6.7 a
11.5 b
4.3 c
5.5 d
11.1 f
7.8 g
2.8 h
3.5 i
0.0 j
14.4 a
18.1 b
8.4 c
11.9 d
7.0 e
16.9 f
12.8 g
6.5 h
4.3 i
0.0 j
15.6 a
18.9 b
8.8 c
12.8 d
7.2 e
17.6 f
13.4 g
6.3 h
4.2 i
0.0 j
Moller Plesset perturbation MP2         24.0 a
19.7 b
23.8 c
0.3 d
0.9 e
18.1 f
9.6 g
22.0 h
14.5 i
0.0 j
24.7 a
20.5 b
25.8 c
-1.0 d
-1.0 e
18.8 f
8.9 g
24.5 h
16.9 i
0.0 j
30.6 a
25.7 b
28.4 c
2.6 d
1.2 e
23.2 f
12.1 g
25.5 h
17.0 i
0.0 j
31.4 a
26.0 b
29.1 c
1.8 d
1.0 e
24.4 f
13.0 g
26.6 h
18.7 i
0.0 j
27.9 a
23.2 b
25.5 c
4.1 d
1.9 e
21.0 f
11.6 g
24.1 h
14.9 i
0.0 j
30.6 a
25.6 b
27.4 c
5.6 d
2.2 e
23.1 f
12.8 g
25.3 h
15.7 i
0.0 j

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* -286.7 a
-717.2 b
-41.4 c
-740.8 d
-740.2 e
7.7 f
-10.0 g
-23.8 h
-675.8 i
0.0 j
-247.8 a
-639.8 b
-36.3 c
-664.5 d
-664.4 e
20.0 f
1.0 g
-24.9 h
-609.5 i
0.0 j
   
MP2FC// B3LYP/6-31G* 9.1 a
6.1 b
22.4 c
-11.8 d
-15.6 e
4.4 f
-4.9 g
20.8 h
13.6 i
0.0 j
     
MP2FC// MP2FC/6-31G*     17.6 a
12.9 b
31.4 c
-13.4 e
9.6 f
-2.3 g
29.2 h
18.1 i
0.0 j
20.2 a
16.4 b
26.1 c
-6.7 e
13.5 f
2.7 g
24.0 h
15.9 i
0.0 j
Coupled Cluster CCSD// MP2FC/6-31G*       6.0 a
5.5 b
15.6 c
-9.2 e
3.9 f
-2.6 g
14.8 h
10.7 i
0.0 j
CCSD(T)// MP2FC/6-31G*       11.7 a
9.6 b
19.9 c
-8.3 e
7.5 f
18.8 h
12.7 i
0.0 j
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.