Theoretical Study of Mixed Hydrogen and Dihydrogen Bond Interactions in 𝐁𝐇_𝟒(𝐍𝐇_𝟑)_𝑛⁻ Clusters

Table 2

BSSE, stabilization energy corrected with ZPE, uncorrected stabilization energy, and cooperative effect (CE) calculated at B3LYP/6-311++G(d,p).

Cluster	BSSE; kcal mol^−1	SE (uncorr.); kcal mol^−1	SE (corr.); kcal mol^−1	CE; kcal mol^−1
S1	0.10	−6.93	−5.50	—
S21	0.22	−13.33	−10.58	0.42
S22	0.23	−13.34	−10.60	2.16
S31	0.28	−19.29	−14.96	3.30
S32	0.54	−19.51	−15.40	4.62
S41	0.67	−24.80	−19.43	4.33
S42	0.67	−25.03	−19.45	4.32
S43	0.84	−25.69	−19.60	5.91