Table 3: Calculated absolute Mullikan charge difference, absolute NBO charge difference, and absolute Chelpg charge difference between hydrogen bond-forming atoms for TMG + n water complex ( ) using 6-31++G(d,p) basis set and various methods.

System MethodsHydrogen bond-forming atomsMullikan charge diff. (a.u.)NBO charge diff. (a.u.)Chelpg
charge diff. (a.u.)

MP2O14H131.251.541.39
HFO14H131.231.531.43
B3LYPO14H131.201.511.33
TMG + 1 water complex (TD)B3LYP DFT-DO14H131.201.511.30
WB97XDO14H131.201.521.33
MO6O14H131.211.541.36
MO62XO14H131.251.541.36

MP2O4H161.021.341.14
O12H141.111.361.08
HFO4H161.001.321.17
O12H141.091.341.11
B3LYPO4H160.901.281.09
O12H141.011.301.03
TMG + 1 water complex (WD)B3LYP DFT-DO4H160.911.281.09
O12H141.021.301.02
WB97XDO4H160.931.291.10
O12H141.051.301.03
MO6O4H160.941.301.09
O12H141.061.321.03
MO62XO4H160.971.301.09
O12H141.081.311.01

MP2O4H191.061.341.17
O12H161.171.38 0.93
HFO4H191.021.331.19
O12H161.141.360.97
B3LYPO4H190.931.281.13
O12H161.061.320.85
TMG + 2 water complex
B3LYP DFT-DO4H190.941.281.13
O12H161.091.320.87
WB97XDO4H190.961.291.13
O12H161.101.320.89
MO6O4H190.991.311.00
O12H161.131.340.80
MO62XO4H191.011.301.00
O12H161.151.340.79