Transition state |
Direct reaction |
Direct reaction |
Reverse reaction |
Reverse reaction |
|
MP2 |
CBS |
MP2 |
CBS |
H-_w |
7.5 |
7.1 |
40.8 |
41.4 |
H-_thf |
5.8 |
5.6 |
41.5 |
42.4 |
SiH3-_w |
10.4 |
10.1 |
28.0 |
28.9 |
SiH3-_thf |
9.4 |
9.0 |
26.7 |
27.5 |
SiH3-_to |
6.4 |
6.1 |
23.9 |
24.8 |
PH2-_w |
8.6 |
8.3 |
15.0 |
15.4 |
PH2ā_thf |
7.7 |
7.3 |
14.7 |
15.1 |
PH2ā_to |
4.8 |
4.6 |
13.5 |
14.1 |
CH2=CHPH-_w |
8.3 |
8.0 |
14.6 |
15.2 |
CH2=CHPH-_thf |
8.1 |
7.8 |
14.1 |
15.6 |
CH2=CHPH-_to |
6.0 |
5.7 |
12.0 |
12.6 |
CH2=CHPH-_gp |
1.2 |
1.0 |
8.5 |
9.3 |
CH3S-_w |
8.1 |
7.5 |
8.5 |
9.1 |
CH3S-_thf |
6.1 |
5.6 |
7.6 |
8.2 |
CN-_w |
12.7 |
12.0 |
10.0 |
10.3 |
CN-_thf |
11.5 |
10.9 |
10.2 |
10.6 |
CN-_to |
7.7 |
7.0 |
9.9 |
10.2 |
CN-_gp |
0.5 |
0.0 |
9.6 |
10.2 |
CH2=CHO-_w |
6.9 |
6.6 |
8.3 |
9.2 |
CH3CH2Sā_w |
8.7 |
7.7 |
8.8 |
8.9 |
CH3CH2S-_thf |
6.8 |
6.4 |
8.3 |
9.0 |
F-_w |
6.3 |
5.7 |
4.3 |
5.2 |
CH2=CHS-_w |
9.8 |
9.1 |
4.2 |
4.7 |
CH2=CHS-_thf |
8.2 |
7.6 |
5.0 |
5.6 |
HS-_w |
11.1 |
10.4 |
2.9 |
3.2 |
HS-_thf |
9.3 |
8.6 |
3.0 |
2.8 |
HS-_to |
5.6 |
5.0 |
2.3 |
2.7 |