IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of C2H4S
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH2CHSH | 917599 | Ethenethiol | ||
b | CH3CHS | 6851930 | Thioacetaldehyde | 0.0 | |
c | C2H4S | 420122 | Thiirane | 32.4 |
semi-empirical | PM3 | 0.0 b 3.4 c |
---|---|---|
MNDOd | 0.0 b 22.1 c |
|
composite | G1 | 4.8 a 0.0 b 13.1 c |
G2MP2 | 4.5 a 0.0 b 11.9 c |
|
G2 | 4.8 a 0.0 b 12.7 c |
|
G3 | 4.0 a 0.0 b 14.0 c |
|
G3B3 | 3.0 a 0.0 b 13.6 c |
|
G3MP2 | 0.0 b 14.3 c |
|
G4 | 2.8 a 0.0 b 9.6 c |
|
CBS-Q | 3.5 a 0.0 b 12.4 c |
|
molecular mechanics | MM3 | 0.0 b 58.9 c |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -1.1 a 0.0 b -42.8 c |
27.4 a 0.0 b 27.6 c |
13.5 a 0.0 b 33.8 c |
29.2 a 0.0 b 30.4 c |
20.0 a 0.0 b 15.7 c |
13.2 a 0.0 b 15.5 c |
7.6 a 0.0 b 16.3 c |
21.3 a 0.0 b 17.7 c |
9.1 a 0.0 b 16.5 c |
10.9 a 0.0 b 13.4 c |
3.4 a 0.0 b 15.3 c |
1.4 a 0.0 b 13.8 c |
7.4 a 0.0 b 17.7 c |
2.5 a 0.0 b 13.3 c |
2.0 a 0.0 b 14.1 c |
8.5 a 0.0 b 17.2 c |
2.5 a 0.0 b 13.8 c |
NC NC |
0.0 b 13.7 c |
0.0 b 17.3 c |
0.0 b 13.8 c |
density functional | LSDA | 0.0 b -42.5 c |
0.0 b 13.8 c |
0.0 b 9.1 c |
0.0 b 13.4 c |
0.0 b -7.3 c |
0.0 b -7.1 c |
0.0 b -6.3 c |
0.0 b -3.2 c |
0.0 b -4.1 c |
0.0 b -12.2 c |
0.0 b -6.7 c |
0.0 b -10.8 c |
0.0 b -9.1 c |
0.0 b -11.2 c |
|||||||
BLYP | 3.1 a 0.0 b -15.1 c |
32.6 a 0.0 b 29.1 c |
22.2 a 0.0 b 33.9 c |
32.4 a 0.0 b 31.3 c |
24.0 a 0.0 b 20.9 c |
19.0 a 0.0 b 20.9 c |
14.0 a 0.0 b 22.0 c |
24.0 a 0.0 b 24.6 c |
14.1 a 0.0 b 23.5 c |
13.2 a 0.0 b 17.9 c |
4.4 a 0.0 b 19.1 c |
6.9 a 0.0 b 22.2 c |
8.9 a 0.0 b 21.3 c |
4.7 a 0.0 b 18.5 c |
7.5 a 0.0 b 18.8 c |
4.4 a 0.0 b 18.6 c |
0.0 b 18.7 c |
0.0 b 18.8 c |
0.0 b 18.6 c |
|||
B1B95 | 5.1 a 0.0 b -30.4 c |
-264.2 a 0.0 b 14.3 c |
21.1 a 0.0 b 12.7 c |
35.3 a 0.0 b 14.0 c |
21.9 a 0.0 b -5.7 c |
38.3 a 0.0 b -4.8 c |
14.1 a 0.0 b -4.1 c |
39.8 a 0.0 b -3.2 c |
12.1 a 0.0 b -6.1 c |
11.0 a 0.0 b -11.5 c |
3.6 a 0.0 b -9.6 c |
5.2 a 0.0 b -5.3 c |
9.9 a 0.0 b -4.1 c |
3.5 a 0.0 b -10.5 c |
7.4 a 0.0 b -7.3 c |
3.3 a 0.0 b -10.4 c |
0.0 b -10.6 c |
0.0 b |
||||
B3LYP | 4.6 a 0.0 b -24.7 c |
32.8 a 0.0 b 25.8 c |
20.8 a 0.0 b 29.0 c |
32.8 a 0.0 b 27.4 c |
23.5 a 0.0 b 14.3 c |
18.0 a 0.0 b 14.2 c |
13.1 a 0.0 b 15.1 c |
23.5 a 0.0 b 17.8 c |
12.9 a 0.0 b 16.7 c |
12.6 a 0.0 b 11.3 c |
4.0 a 0.0 b 12.6 c |
5.9 a 0.0 b 15.3 c |
8.8 a 0.0 b 15.0 c |
4.1 a 0.0 b 11.9 c |
NC NC |
7.5 a 0.0 b 13.1 c |
3.8 a 0.0 b 12.0 c |
NC NC |
0.0 b 12.0 c |
0.0 b 13.1 c |
0.0 b 12.0 c |
|
B3LYPultrafine | 32.7 a 0.0 b 25.8 c |
23.5 a 0.0 b 14.3 c |
18.0 a 0.0 b 14.2 c |
13.1 a 0.0 b 15.1 c |
23.5 a 0.0 b 17.8 c |
12.6 a 0.0 b 11.3 c |
4.0 a 0.0 b 12.6 c |
5.9 a 0.0 b 15.3 c |
8.8 a 0.0 b 15.0 c |
4.1 a 0.0 b 11.9 c |
7.5 a 0.0 b 13.1 c |
3.9 a 0.0 b 12.0 c |
0.0 b 12.0 c |
0.0 b 13.1 c |
0.0 b 12.0 c |
|||||||
B3PW91 | 6.1 a 0.0 b -32.4 c |
34.5 a 0.0 b 17.6 c |
21.5 a 0.0 b 17.4 c |
33.4 a 0.0 b 18.2 c |
23.2 a 0.0 b 0.9 c |
17.6 a 0.0 b 1.0 c |
13.1 a 0.0 b 1.5 c |
22.5 a 0.0 b 3.9 c |
12.1 a 0.0 b 2.9 c |
11.9 a 0.0 b -3.0 c |
4.0 a 0.0 b -2.0 c |
5.9 a 0.0 b 1.5 c |
9.3 a 0.0 b 2.1 c |
4.1 a 0.0 b -2.5 c |
8.0 a 0.0 b -0.3 c |
3.9 a 0.0 b -2.5 c |
0.0 b -2.6 c |
0.0 b -0.2 c |
0.0 b -2.5 c |
|||
mPW1PW91 | 6.1 a 0.0 b -36.1 c |
31.5 a 0.0 b 15.6 c |
21.5 a 0.0 b 14.9 c |
33.7 a 0.0 b 16.1 c |
19.9 a 0.0 b -2.0 c |
14.1 a 0.0 b -2.0 c |
9.5 a 0.0 b -1.4 c |
19.4 a 0.0 b 1.0 c |
12.2 a 0.0 b 0.0 c |
11.9 a 0.0 b -6.0 c |
4.1 a 0.0 b -4.8 c |
5.7 a 0.0 b -1.5 c |
5.9 a 0.0 b -0.7 c |
0.7 a 0.0 b -5.5 c |
8.2 a 0.0 b -3.0 c |
3.9 a 0.0 b -5.4 c |
0.0 b -5.6 c |
0.0 b -2.8 c |
0.0 b -5.4 c |
|||
M06-2X | 3.5 a 0.0 b -43.1 c |
29.8 a 0.0 b 14.3 c |
17.4 a 0.0 b 11.6 c |
29.9 a 0.0 b 13.5 c |
20.7 a 0.0 b -6.6 c |
15.4 a 0.0 b -6.7 c |
11.1 a 0.0 b -6.1 c |
21.5 a 0.0 b -4.5 c |
11.3 a 0.0 b -5.5 c |
10.2 a 0.0 b -11.2 c |
4.9 a 0.0 b -6.5 c |
6.8 a 0.0 b -7.1 c |
2.6 a 0.0 b -10.6 c |
5.6 a 0.0 b -9.0 c |
2.5 a 0.0 b -10.3 c |
0.0 b -10.6 c |
0.0 b -8.9 c |
0.0 b -10.2 c |
||||
PBEPBE | 4.1 a 0.0 b -28.0 c |
35.4 a 0.0 b 18.6 c |
23.2 a 0.0 b 18.2 c |
33.9 a 0.0 b 19.8 c |
24.0 a 0.0 b 3.1 c |
18.6 a 0.0 b 3.1 c |
14.1 a 0.0 b 4.1 c |
23.7 a 0.0 b 6.3 c |
13.7 a 0.0 b 5.4 c |
12.3 a 0.0 b -1.8 c |
4.2 a 0.0 b -0.6 c |
6.8 a 0.0 b 4.0 c |
9.1 a 0.0 b 3.6 c |
4.4 a 0.0 b -1.1 c |
7.6 a 0.0 b 0.9 c |
4.1 a 0.0 b -1.0 c |
0.0 b -1.3 c |
0.0 b 1.0 c |
0.0 b -1.0 c |
|||
PBEPBEultrafine | 35.4 a 0.0 b 18.6 c |
23.9 a 0.0 b 3.1 c |
18.6 a 0.0 b 3.1 c |
14.1 a 0.0 b 4.1 c |
23.7 a 0.0 b 6.3 c |
12.2 a 0.0 b -1.8 c |
4.2 a 0.0 b -0.6 c |
6.7 a 0.0 b 4.0 c |
9.0 a 0.0 b 3.6 c |
4.4 a 0.0 b -1.1 c |
7.5 a 0.0 b 0.9 c |
4.0 a 0.0 b -1.0 c |
0.0 b -1.3 c |
0.0 b 1.0 c |
0.0 b -1.0 c |
|||||||
PBE1PBE | 5.8 a 0.0 b -38.4 c |
21.6 a 0.0 b 13.1 c |
21.6 a 0.0 b 13.1 c |
33.9 a 0.0 b 15.1 c |
23.3 a 0.0 b -4.0 c |
23.3 a 0.0 b -4.0 c |
12.9 a 0.0 b -3.3 c |
23.1 a 0.0 b -1.1 c |
12.4 a 0.0 b -2.1 c |
11.9 a 0.0 b -8.5 c |
4.1 a 0.0 b -7.3 c |
5.6 a 0.0 b -3.6 c |
9.1 a 0.0 b -2.9 c |
4.0 a 0.0 b -7.9 c |
7.9 a 0.0 b -5.2 c |
3.7 a 0.0 b -7.9 c |
0.0 b -8.1 c |
0.0 b -5.1 c |
0.0 b -7.9 c |
|||
HSEh1PBE | 5.6 a 0.0 b -37.1 c |
34.9 a 0.0 b 16.1 c |
21.4 a 0.0 b 14.8 c |
33.8 a 0.0 b 16.5 c |
23.4 a 0.0 b -2.4 c |
17.6 a 0.0 b -2.4 c |
12.9 a 0.0 b -1.7 c |
23.0 a 0.0 b 0.6 c |
12.4 a 0.0 b -0.4 c |
11.9 a 0.0 b -6.9 c |
3.9 a 0.0 b -5.7 c |
5.6 a 0.0 b -1.9 c |
9.0 a 0.0 b -1.4 c |
3.9 a 0.0 b -6.2 c |
7.8 a 0.0 b -3.8 c |
3.6 a 0.0 b -6.2 c |
0.0 b -6.4 c |
0.0 b -3.7 c |
0.0 b -6.2 c |
|||
TPSSh | 4.3 a 0.0 b -33.1 c |
34.4 a 0.0 b 13.5 c |
21.6 a 0.0 b 14.5 c |
33.0 a 0.0 b 14.0 c |
23.5 a 0.0 b -2.5 c |
18.0 a 0.0 b -2.5 c |
13.3 a 0.0 b -1.9 c |
22.2 a 0.0 b 0.4 c |
12.4 a 0.0 b -0.6 c |
12.5 a 0.0 b -6.7 c |
4.5 a 0.0 b -5.6 c |
6.0 a 0.0 b -2.0 c |
9.7 a 0.0 b -1.7 c |
4.5 a 0.0 b -6.1 c |
NC NC |
8.4 a 0.0 b -4.4 c |
4.3 a 0.0 b -6.1 c |
NC NC |
0.0 b -6.1 c |
0.0 b -4.2 c |
0.0 b -6.0 c |
|
wB97X-D | 7.6 a 0.0 b -35.4 c |
32.5 a 0.0 b 17.6 c |
19.4 a 0.0 b 17.9 c |
32.2 a 0.0 b 18.1 c |
22.4 a 0.0 b 1.9 c |
16.7 a 0.0 b 2.0 c |
12.3 a 0.0 b 2.7 c |
22.1 a 0.0 b 5.3 c |
11.7 a 0.0 b 4.4 c |
11.9 a 0.0 b -1.0 c |
4.4 a 0.0 b 0.7 c |
5.5 a 0.0 b 2.5 c |
-30.7 a 0.0 b 2.7 c |
4.1 a 0.0 b -0.5 c |
NC NC |
8.5 a 0.0 b 2.4 c |
4.2 a 0.0 b -0.3 c |
NC NC |
0.0 b -0.5 c |
0.0 b 2.4 c |
0.0 b -0.3 c |
|
B97D3 | 3.9 a 0.0 b -14.4 c |
32.5 a 0.0 b 29.5 c |
21.1 a 0.0 b 32.1 c |
31.2 a 0.0 b 30.5 c |
22.3 a 0.0 b 16.0 c |
17.2 a 0.0 b 16.0 c |
12.8 a 0.0 b 16.9 c |
22.8 a 0.0 b 19.6 c |
12.8 a 0.0 b 18.3 c |
11.5 a 0.0 b 11.9 c |
3.9 a 0.0 b 13.1 c |
5.8 a 0.0 b 17.0 c |
8.4 a 0.0 b 16.1 c |
4.1 a 0.0 b 12.7 c |
NC NC |
7.3 a 0.0 b 13.7 c |
3.9 a 0.0 b 12.7 c |
NC NC |
0.0 b 12.6 c |
0.0 b 13.8 c |
||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 28.0 a 0.0 b 9.2 c |
42.6 a 0.0 b 36.3 c |
25.1 a 0.0 b 36.1 c |
44.0 a 0.0 b 37.8 c |
33.5 a 0.0 b 7.5 c |
24.7 a 0.0 b 7.3 c |
a | 37.0 a 0.0 b 5.7 c |
16.7 a 0.0 b 3.1 c |
20.3 a 0.0 b -4.9 c |
10.8 a 0.0 b -3.3 c |
11.8 a 0.0 b 5.2 c |
16.3 a 0.0 b 7.4 c |
9.0 a 0.0 b -4.8 c |
NC NC |
14.6 a 0.0 b 4.6 c |
8.4 a 0.0 b -5.7 c |
NC NC |
0.0 b -4.8 c |
0.0 b 4.5 c |
0.0 b -5.5 c |
MP2=FULL | 27.7 a 0.0 b 9.1 c |
42.5 a 0.0 b 36.1 c |
25.2 a 0.0 b 35.9 c |
43.9 a 0.0 b 37.7 c |
33.6 a 0.0 b 7.3 c |
24.4 a 0.0 b 6.9 c |
18.8 a 0.0 b 7.7 c |
37.1 a 0.0 b 5.1 c |
16.6 a 0.0 b 2.5 c |
22.9 a 0.0 b -6.3 c |
11.1 a 0.0 b -4.5 c |
11.2 a 0.0 b 4.0 c |
15.7 a 0.0 b 7.3 c |
7.1 a 0.0 b -7.8 c |
NC NC |
13.9 a 0.0 b 3.1 c |
6.7 a 0.0 b -9.1 c |
NC NC |
0.0 b -8.0 c |
0.0 b 3.4 c |
0.0 b -8.4 c |
|
MP3 | 24.8 a 0.0 b 7.7 c |
-1.9 a 0.0 b 7.3 c |
6.3 a 0.0 b 1.9 c |
4.9 a 0.0 b 5.6 c |
8.6 a 0.0 b 9.4 c |
3.1 a 0.0 b -0.0 c |
0.0 b 0.2 c |
0.0 b 7.8 c |
||||||||||||||
MP3=FULL | 28.8 a 0.0 b 27.9 c |
17.1 a 0.0 b 32.5 c |
29.6 a 0.0 b 28.7 c |
24.7 a 0.0 b 7.5 c |
16.4 a 0.0 b 7.1 c |
11.9 a 0.0 b 8.2 c |
29.3 a 0.0 b 6.3 c |
9.3 a 0.0 b 3.6 c |
16.1 a 0.0 b -1.7 c |
6.0 a 0.0 b 1.0 c |
4.1 a 0.0 b 4.5 c |
7.9 a 0.0 b 9.3 c |
1.0 a 0.0 b -2.9 c |
7.1 a 0.0 b 6.4 c |
1.0 a 0.0 b -4.2 c |
0.0 b -2.7 c |
0.0 b 6.7 c |
c |
||||
MP4 | 39.1 a 0.0 b 38.9 c |
32.6 a 0.0 b 17.7 c |
18.2 a 0.0 b 13.3 c |
12.9 a 0.0 b 7.1 c |
13.0 a 0.0 b 14.3 c |
16.9 a 0.0 b 18.1 c |
10.1 a 0.0 b 5.6 c |
14.2 a 0.0 b 14.4 c |
9.8 a 0.0 b 4.2 c |
0.0 b 5.6 c |
0.0 b 13.7 c |
0.0 b -2.4 c |
||||||||||
MP4=FULL | 39.1 a 0.0 b 38.8 c |
32.7 a 0.0 b 17.5 c |
18.2 a 0.0 b 12.8 c |
12.8 a 0.0 b 6.0 c |
16.3 a 0.0 b 18.0 c |
8.2 a 0.0 b 2.7 c |
14.6 a 0.0 b 12.5 c |
8.1 a 0.0 b 0.9 c |
0.0 b 2.4 c |
0.0 b 12.7 c |
||||||||||||
B2PLYP | 14.7 a 0.0 b -12.7 c |
38.5 a 0.0 b 31.3 c |
23.2 a 0.0 b 33.2 c |
39.3 a 0.0 b 33.3 c |
28.4 a 0.0 b 14.3 c |
21.8 a 0.0 b 14.2 c |
16.6 a 0.0 b 15.0 c |
29.9 a 0.0 b 16.0 c |
16.0 a 0.0 b 14.5 c |
16.5 a 0.0 b 8.1 c |
7.6 a 0.0 b 9.5 c |
9.5 a 0.0 b 13.9 c |
13.1 a 0.0 b 14.8 c |
7.2 a 0.0 b 8.5 c |
11.5 a 0.0 b 12.5 c |
6.8 a 0.0 b 8.3 c |
0.0 b 8.6 c |
0.0 b 12.5 c |
0.0 b 8.4 c |
|||
B2PLYP=FULL | 14.6 a 0.0 b -12.8 c |
38.5 a 0.0 b 31.2 c |
23.2 a 0.0 b 33.2 c |
39.3 a 0.0 b 33.3 c |
28.4 a 0.0 b 14.2 c |
21.7 a 0.0 b 14.1 c |
16.5 a 0.0 b 14.9 c |
29.9 a 0.0 b 15.9 c |
16.0 a 0.0 b 14.3 c |
17.2 a 0.0 b 7.7 c |
7.7 a 0.0 b 9.2 c |
9.3 a 0.0 b 13.6 c |
12.9 a 0.0 b 14.8 c |
6.6 a 0.0 b 7.7 c |
11.3 a 0.0 b 12.1 c |
6.3 a 0.0 b 7.4 c |
0.0 b 7.7 c |
0.0 b 12.2 c |
0.0 b 7.6 c |
|||
Configuration interaction | CID | 27.3 a 0.0 b 29.1 c |
15.7 a 0.0 b 31.9 c |
28.4 a 0.0 b 30.0 c |
23.7 a 0.0 b 7.4 c |
27.6 a 0.0 b 7.0 c |
5.9 a 0.0 b 1.3 c |
8.9 a 0.0 b 9.1 c |
3.3 a 0.0 b -0.4 c |
0.0 b -0.2 c |
0.0 b 7.3 c |
NC |
||||||||||
CISD | 29.6 a 0.0 b 31.2 c |
16.2 a 0.0 b 33.5 c |
31.2 a 0.0 b 32.8 c |
24.7 a 0.0 b 9.5 c |
28.8 a 0.0 b 8.9 c |
6.5 a 0.0 b 2.4 c |
9.9 a 0.0 b 10.7 c |
4.0 a 0.0 b 0.8 c |
0.0 b 1.0 c |
0.0 b 8.5 c |
||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 34.0 a 0.0 b 38.3 c |
15.9 a 0.0 b 39.5 c |
36.0 a 0.0 b 40.9 c |
28.2 a 0.0 b 16.5 c |
21.0 a 0.0 b 16.2 c |
16.8 a 0.0 b 17.1 c |
33.7 a 0.0 b 15.4 c |
15.1 a 0.0 b 13.0 c |
16.7 a 0.0 b 6.2 c |
9.6 a 0.0 b 8.0 c |
9.4 a 0.0 b 13.6 c |
13.1 a 0.0 b 17.3 c |
6.7 a 0.0 b 6.4 c |
12.4 a 0.0 b 14.5 c |
6.4 a 0.0 b 5.3 c |
0.0 b 6.5 c |
0.0 b 14.5 c |
||||
QCISD(T) | 28.7 a 0.0 b 17.6 c |
34.3 a 0.0 b 16.2 c |
10.1 a 0.0 b 8.1 c |
10.2 a 0.0 b 14.5 c |
14.1 a 0.0 b 18.7 c |
7.4 a 0.0 b 6.5 c |
12.7 a 0.0 b 15.0 c |
6.9 a 0.0 b 5.3 c |
0.0 b 6.6 c |
0.0 b 14.8 c |
c |
|||||||||||
QCISD(T)=FULL | 28.6 a 0.0 b 17.3 c |
16.7 a 0.0 b 18.0 c |
9.9 a 0.0 b 7.1 c |
13.4 a 0.0 b 18.6 c |
5.3 a 0.0 b 3.5 c |
11.9 a 0.0 b 13.6 c |
5.0 a 0.0 b 1.8 c |
0.0 b 3.5 c |
0.0 b |
|||||||||||||
Coupled Cluster | CCD | 26.1 a 0.0 b 31.6 c |
13.6 a 0.0 b 35.0 c |
27.0 a 0.0 b 32.4 c |
23.6 a 0.0 b 9.5 c |
16.2 a 0.0 b 9.1 c |
11.9 a 0.0 b 10.0 c |
28.7 a 0.0 b 8.4 c |
9.8 a 0.0 b 5.9 c |
13.4 a 0.0 b 1.0 c |
6.5 a 0.0 b 3.1 c |
4.6 a 0.0 b 7.3 c |
8.7 a 0.0 b 11.1 c |
3.3 a 0.0 b 1.2 c |
8.1 a 0.0 b 9.2 c |
0.0 b 0.4 c |
0.0 b 1.5 c |
0.0 b 9.2 c |
||||
CCSD | 26.4 a 0.0 b 14.5 c |
19.2 a 0.0 b 14.1 c |
15.0 a 0.0 b 15.0 c |
32.0 a 0.0 b 13.5 c |
13.3 a 0.0 b 11.0 c |
15.4 a 0.0 b 4.7 c |
8.3 a 0.0 b 6.6 c |
7.7 a 0.0 b 11.8 c |
11.6 a 0.0 b 15.6 c |
5.5 a 0.0 b 5.0 c |
10.8 a 0.0 b 13.1 c |
0.0 b 4.0 c |
0.0 b 5.1 c |
0.0 b 13.0 c |
||||||||
CCSD=FULL | 26.4 a 0.0 b 14.2 c |
17.9 a 0.0 b 3.3 c |
7.9 a 0.0 b 5.5 c |
7.0 a 0.0 b 10.6 c |
0.0 b 15.5 c |
0.0 b 1.9 c |
10.1 a 0.0 b 11.7 c |
c |
0.0 b |
0.0 b 11.9 c |
||||||||||||
CCSD(T) | 28.4 a 0.0 b 17.2 c |
21.2 a 0.0 b 16.9 c |
17.0 a 0.0 b 17.9 c |
34.1 a 0.0 b 15.9 c |
15.2 a 0.0 b 13.5 c |
17.4 a 0.0 b 6.1 c |
10.0 a 0.0 b 7.8 c |
10.0 a 0.0 b 14.2 c |
13.8 a 0.0 b 18.4 c |
7.2 a 0.0 b 6.3 c |
NC |
12.5 a 0.0 b 14.8 c |
6.7 a 0.0 b 5.0 c |
0.0 b 6.3 c |
0.0 b 14.6 c |
c |
||||||
CCSD(T)=FULL | 28.4 a 0.0 b 17.0 c |
9.7 a 0.0 b 6.8 c |
9.2 a 0.0 b 13.0 c |
13.2 a 0.0 b 18.3 c |
5.1 a 0.0 b 3.3 c |
NC |
11.7 a 0.0 b 13.4 c |
0.0 b 1.7 c |
0.0 b 3.2 c |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 40.4 a 0.0 b 31.6 c |
26.4 a 0.0 b 11.6 c |
30.5 a 0.0 b 28.1 c |
16.3 a 0.0 b 14.0 c |
29.8 a 0.0 b 38.9 c |
33.5 a 0.0 b 39.2 c |
1.3 a 0.0 b 14.3 c |
||
density functional | BLYP | 3.6 a 0.0 b 19.1 c |
||||||||
B1B95 | 0.0 b 1.0 c |
0.0 b -14.2 c |
2.4 a 0.0 b -10.3 c |
|||||||
B3LYP | 41.5 a 0.0 b 23.2 c |
29.0 a 0.0 b 9.4 c |
33.9 a 0.0 b 23.9 c |
20.3 a 0.0 b 13.0 c |
33.3 a 0.0 b 30.5 c |
36.1 a 0.0 b 32.9 c |
3.1 a 0.0 b 12.4 c |
|||
B3LYPultrafine | 3.0 a 0.0 b 12.4 c |
|||||||||
B3PW91 | 3.0 a 0.0 b -2.4 c |
|||||||||
mPW1PW91 | 3.0 a 0.0 b -5.3 c |
|||||||||
M06-2X | 1.9 a 0.0 b -10.4 c |
|||||||||
PBEPBE | 3.2 a 0.0 b -1.0 c |
|||||||||
PBEPBEultrafine | 3.2 a 0.0 b -1.0 c |
|||||||||
PBE1PBE | 2.9 a 0.0 b -7.9 c |
|||||||||
HSEh1PBE | 2.7 a 0.0 b -6.1 c |
|||||||||
TPSSh | 3.2 a 0.0 b -5.9 c |
|||||||||
wB97X-D | 0.0 b 15.1 c |
0.0 b -4.1 c |
0.0 b 14.8 c |
0.0 b -0.2 c |
0.0 b 22.6 c |
36.7 a 0.0 b 24.4 c |
3.2 a 0.0 b -0.2 c |
|||
B97D3 | 2.8 a 0.0 b 12.8 c |
|||||||||
Moller Plesset perturbation | MP2 | 49.0 a 0.0 b 33.9 c |
36.2 a 0.0 b 0.3 c |
41.3 a 0.0 b 31.1 c |
30.4 a 0.0 b 4.0 c |
37.8 a 0.0 b 44.0 c |
44.1 a 0.0 b 42.8 c |
7.4 a 0.0 b -4.7 c |
||
MP2=FULL | 8.3 a 0.0 b -6.3 c |
|||||||||
MP3 | 2.0 a 0.0 b 0.3 c |
|||||||||
MP3=FULL | 2.3 a 0.0 b -1.1 c |
|||||||||
MP4 | 8.6 a 0.0 b 5.6 c |
|||||||||
MP4=FULL | 9.2 a 0.0 b 4.0 c |
|||||||||
B2PLYP | 5.8 a 0.0 b 8.9 c |
|||||||||
B2PLYP=FULL | 6.1 a 0.0 b 8.5 c |
|||||||||
Configuration interaction | CID | 2.2 a 0.0 b 0.0 c |
||||||||
CISD | 2.8 a 0.0 b 1.2 c |
|||||||||
Quadratic configuration interaction | QCISD | 5.4 a 0.0 b 6.6 c |
||||||||
QCISD(T) | 6.0 a 0.0 b 6.7 c |
|||||||||
QCISD(T)=FULL | 6.4 a 0.0 b 5.1 c |
|||||||||
Coupled Cluster | CCD | 2.2 a 0.0 b 1.6 c |
||||||||
CCSD | 4.2 a 0.0 b |
|||||||||
CCSD=FULL | 0.0 b 3.6 c |
|||||||||
CCSD(T) | 5.8 a 0.0 b 6.4 c |
|||||||||
CCSD(T)=FULL | 6.2 a 0.0 b 4.8 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// MP2FC/6-31G* | NC |
0.0 b 8.1 c |
0.0 b -4.4 c |
|
MP4// HF/6-31G* | 0.0 b 16.1 c |
||||
MP4// MP2/6-31G* | NC |
||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b 7.2 c |
0.0 b 16.4 c |
0.0 b 5.3 c |
0.0 b 14.0 c |
CCSD// B3LYP/6-31G* | 0.0 b 7.3 c |
0.0 b 15.8 c |
0.0 b 5.2 c |
||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b 6.1 c |
||||
CCSD// MP2FC/6-31G* | NC |
0.0 b 16.5 c |
0.0 b 5.4 c |
0.0 b 14.4 c |
|
CCSD(T)// MP2FC/6-31G* | 0.0 b 19.2 c |
0.0 b 6.9 c |
0.0 b 16.3 c |
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.