Topological parameters for the fully optimized complexes at MP2/augcc-

Table 1: Topological parameters for the fully optimized complexes at MP2/aug-cc-pVDZ.

Complex

H-bond

ρ_BCP

∇²_BCP

-G/V

B₂H₄-NH₃-HB

B₂H₄-NH₂Me-HB

B₂H₄-NHMe₂-HB

B₂H₄-NMe₃-HB

B₂H₄-H₂O-HM

B₂H₄-CH₃OH-HM

N7... H2

N7... H3

H3... N7

H3... N7

B5... H9

H8... B4

0.0094

0.0097

0.0118

0.0126

0.0153

0.0164

0.0242

0.0270

0.0300

0.0308

0.0344

0.0345

1.0629

1.0931

1.0257

0.9945

1.1122

1.0735