# Raw (in Hartree) and relative (in kJ mol^-1) energies for the longest water-assisted H-transfer reactions over 4 water molecules. Step 1: CN + H2O -> HO^.CNH. Step 2a: HO^.CNH + CH3 -> CH3C(OH)NH, Step 2b: -> HNCO + CH4, Step 2c: -> HOCN + CH4. Note: ZPE indicates "Zero point (vibrational) energy" correction. The imaginary transition state frequency units are in cm^-1, and the crossover temperatures (T_c) are in K.

wHt(4) Step 1 & Step 2a,R,TS,Interm1,Interm2,TS1,Prod1
E,-1202.686955,-1202.674427,-1202.730633,-1202.733075,-1202.732466,-1202.878784
ZPE,0.40611836,0.40147131,0.40813395,0.40813395,0.40869119,0.41986699
ΔE,,32.9,-114.7,0.40872586,1.6,-382.6
ΔE_ZPE,,-12.2,5.3,,1.5,30.8
ΔE_total,,20.7,-109.4,,3.1,-351.8
Im. Freq. (T_c),,550.3 (126.0),,,69.0 (15.8),
Rel. to R,,,,,-112.7,-467.6

wHt(4) Step 2b,Interm2,TS2,Prod2
E,-1202.733075,-1202.71691,-1202.88351
ZPE,0.40872586,0.40520165,0.41256695
ΔE,,42.4,-395.0
ΔE_ZPE,,-9.3,10.1
ΔE_total,,33.2,-384.9
Im. Freq. (T_c),,3237.2 (741.3),
Rel. to R,,28.3,-389.7

wHt(4) Step 2c,Interm2*,TS3,Prod3
E,-1202.742563,-1202.730853,-1202.862345
ZPE,0.40917357,0.40632594,0.41352472
ΔE,,30.7,-314.5
ΔE_ZPE,,-7.5,11.4
ΔE_total,,23.3,-303.1
Im. Freq. (Tc),,2028.5 (464.5),
Rel. to R,,-114.7,-441.0