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
PH2‑_thf 7.7 7.3 14.7 15.1
PH2‑_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
CH3CH2S‑_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