Table 3 Stabilization Energies (in kcal/mol) of TS1, RC, TS2 and INT/INT’ with respect to their corresponding reactants
System Hydrothiolation Hydrothiolation Hydrothiolation Hydrothiolation Hydroselenation Hydroselenation Hydroselenation Hydroselenation
SE TS1 SE RC SE TS2 SE INT SE TS1 SE RC SE TS2 SE INT
IH 3.32 -6.22 -87.34 -120.39 -0.95 -5.07 -82.14 -110.79
IMe -0.12 -4.93 -85.27 -102.10 -2.66 -4.47 -81.46 -96.21
INH2 0.79 -5.64 -90.22 -105.62 -1.82 -6.02 -87.11 -102.77
ICN 18.21 -2.13 -126.49 -172.48 12.39 -1.52 -118.83 -162.37
IOH 8.29 -6.50 -107.98 -143.43 3.23 -6.17 -98.53 -132.02
IOMe 8.24 -4.31 -100.64 -134.84 2.99 -4.00 -93.74 -125.58
ISH 4.66 -6.49 -88.71 -111.82 0.09 -6.14 -83.45 -106.75
ISMe 4.81 -4.34 -86.10 -106.45 0.52 -3.96 -81.26 -101.19
BH 6.88 -6.05 -88.91 -126.82 0.37 -5.63 -82.62 -117.07
BMe 1.23 -4.55 -84.86 -118.24 -1.44 -3.92 -80.78 -109.94
TH -2.76 -6.43 -90.76 -124.71 -5.42 -6.17 -84.55 -111.50
TMe -4.13 -5.76 -86.46 -119.02 -5.05 -5.22 -82.14 -111.49
PH 1.11 -3.74 -86.51 -119.65 -6.51 -8.00 -95.32 -130.88
PMe -0.36 -2.70 -78.84 -110.14 -6.00 -6.57 -95.00 -124.08