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.