Table 4: Calculated second-order perturbation energy ( , kcal/mol) for TMG single and TMG − n water complex ( ) using 6-31++G(d,p) basis set and various methods.

SystemMethod
Donor
Occupancy
of donor
Acceptor Occupancy
of acceptor

MP2LP(2)O12 1.973BD*(1)O4–H5 0.0134.88 (Intra)
HFLP(1)O12 1.984BD*(1)O4–H5 0.0113.07 (Intra)
B3LYPLP(2)O12 1.979BD*(1)O4–H5 0.0194.72 (Intra)
TMGB3LYP DFT-DLP(2)O12 1.962BD*(1)O4–H5 0.0184.17 (Intra)
WB97XDLP(2)O121.963BD*(1)O4–H5 0.0185.09 (Intra)
MO6LP(2)O12 1.961BD*(1)O4–H5 0.0183.20 (Intra)
MO62XLP(2)O12 1.965BD*(1)O4–H5 0.0163.63 (Intra)




TMG + 1 water complex (TD )
MP2LP(2)O121.968BD*(1)O4–H5 0.0177.28 (Intra)
LP(2)O141.981BD*(1)O12–H13 0.02015.79 (Inter)
HFLP(1)O121.981BD*(1)O4–H5 0.0123.74 (Intra)
LP(2)O141.988BD*(1)O12–H130.01410.12 (Inter)
B3LYPLP(2)O12 1.955BD*(1)O4–H5 0.0236.03 (Intra)
LP(2)O41.978BD*(1)O12–H130.03014.30 (Inter)
B3LYP DFT-DLP(2)O121.952BD*(1)O4–H5 0.0257.07 (Intra)
LP(2)O141.969BD*(1)O12–H13 0.03316.57 (Inter)
WB97XDLP(2)O121.956BD*(1)O4–H 0.0227.42 (Intra)
LP(2)O141.972BD*(1)O12–H13 0.03018.04 (Inter)
MO6LP(2)O121.953BD*(1)O4–H5 0.0225.56 (Intra)
LP(2)O141.976BD*(1)O12–H13 0.02613.09 (Inter)
MO62XLP(2)O121.960BD*(1)O4–H5 0.0195.05 (Intra)
LP(2)O141.977BD*(1)O12–H13 0.02514.68 (Inter)