# DFTD and Zero Point Vibrational energies (ZPE) first in raw energies (Hartree) and then in relative energies (in kJ mol^{-1}) for the diffusion of CH3 on (H2O)14 with and without the hemibonded CN. Transition state  frequencies in cm^{-1}.

Binding site transition, R, TS, Prod
BS0_to_BS1_CN-H2O14_E, -1202.684172, -1202.683834, -1202.684779
BS0_to_BS1_CN-H2O14_ZPE, 0.40671645, 0.40681545, 0.40729425
BS0_to_BS1_CN-H2O14_dE, , 0.9, -1.6
BS0_to_BS1_CN-H2O14_dE_ZPE, , 0.3, 1.5
BS0_to_BS1_CN-H2O14_dE_total, , 1.1, -0.1
BS0_to_BS1_CN-H2O14_freq, , 23.9,

BS0_to_BS3_CN-H2O14_E, -1202.684172, -1202.683358, -1202.683468
BS0_to_BS3_CN-H2O14_ZPE, 0.40671645, 0.40657405, 0.40664355
BS0_to_BS3_CN-H2O14_dE, , 2.1, 1.8
BS0_to_BS3_CN-H2O14_dE_ZPE, , -0.4, -0.2
BS0_to_BS3_CN-H2O14_dE_total, , 1.8, 1.7
BS0_to_BS3_CN-H2O14_freq, , 20.1,

BS0_to_BS2_CN-H2O14_E, -1202.684172, -1202.683262, -1202.683502
BS0_to_BS2_CN-H2O14_ZPE, 0.40671645, 0.40694264, 0.40679061
BS0_to_BS2_CN-H2O14_dE, , 2.4, 1.8
BS0_to_BS2_CN-H2O14_dE_ZPE, , 0.6, 0.2
BS0_to_BS2_CN-H2O14_dE_total, , 3.0, 2.0
BS0_to_BS2_CN-H2O14_freq, , 17.2,

BS0_to_BS4_CN-H2O14_E, -1202.684172, -1202.682699, -1202.684492
BS0_to_BS4_CN-H2O14_ZPE, 0.40671645, 0.40642854, 0.40728854
BS0_to_BS4_CN-H2O14_dE, , 3.9, -0.8
BS0_to_BS4_CN-H2O14_dE_ZPE, , -0.8, 1.5
BS0_to_BS4_CN-H2O14_dE_total, , 3.1, 0.7
BS0_to_BS4_CN-H2O14_freq, , 20.1,

BS0_to_BS1_H2O14_E, -1109.974467, -1109.973595, -1109.975713
BS0_to_BS1_H2O14_ZPE, 0.39947324, 0.39949378, 0.39996513
BS0_to_BS1_H2O14_dE, , 2.3, -3.3
BS0_to_BS1_H2O14_dE_ZPE, , 0.1, 1.3
BS0_to_BS1_H2O14_dE_total, , 2.3, -2.0
BS0_to_BS1_H2O14_freq, , 30.8,

BS0_to_BS2_H2O14_E, -1109.974467, -1109.973995, -1109.973866
BS0_to_BS2_H2O14_ZPE, 0.39947324, 0.39928536, 0.39924663
BS0_to_BS2_H2O14_dE, , 1.2, 1.6
BS0_to_BS2_H2O14_dE_ZPE, , -0.5, -0.6
BS0_to_BS2_H2O14_dE_total, , 0.7, 1.0
BS0_to_BS2_H2O14_freq, , 12.3,

BS0_to_BS3_H2O14_E, -1109.974467, -1109.972952, -1109.97453
BS0_to_BS3_H2O14_ZPE, 0.39947324, 0.39891881, 0.39957145
BS0_to_BS3_H2O14_dE, , 4.0, -0.2
BS0_to_BS3_H2O14_dE_ZPE, , -1.5, 0.3
BS0_to_BS3_H2O14_dE_total, , 2.5, 0.1
BS0_to_BS3_H2O14_freq, , 92.6,

BS0_to_BS4_H2O14_E, -1109.974467, -1109.973073, -1109.975016
BS0_to_BS4_H2O14_ZPE, 0.39947324, 0.39962465, 0.39979296
BS0_to_BS4_H2O14_dE, , 3.7, -1.4
BS0_to_BS4_H2O14_dE_ZPE, , 0.4, 0.8
BS0_to_BS4_H2O14_dE_total, , 4.1, -0.6
BS0_to_BS4_H2O14_freq, , 8.6,