Table 2: The SEuncorr, BSSE, ∆ZPE, and SEcorr (corrected with BSSE and ∆ZPE) in kcal. mol-1 calculated at MP2/aug-cc-pVDZ.

 

Complex

SEuncorr

BSSE

∆ZPE

SEcorr

B2H4-NH3-HB

-2.10

0.75

0.83

-0.52

B2H4-NH2Me-HB

-3.15

1.15

0.80

-1.20

B2H4-NHMe2-HB

-3.96

1.47

0.71

-1.78

B2H4-NMe3-HB

-4.32

1.73

0.61

-1.98

B2H4-H2O-HM

-4.02

0.96

1.66

-1.40

B2H4-CH3OH-HM

-4.53

1.16

1.08

-2.29

 

Values of SEuncorr were determined as follows: SEuncorr = E(B2H4∙∙∙Y) [E(B2H4) + E(Y)] with Y = H2O, CH3OH, NH3, NH2CH3, NH(CH3)2 and N(CH3)3; Values of SEcorr were determined as follows: SEcorr = SEuncorr + ∆ZPE + BSSE.