Table 4.
NBO and AIM charges (Q(E), E=H, NH3, Na), atomic spin density (ρ s), Wiberg Bond Order (WBONBO), AIM Delocalization Index (DIAIM), Local Spins (⟨S2⟩), EDA Orbital Interaction (ΔE orb in kcal mol−1) and electron density values at the E‐B (3,−1) point (ρ BCP) of BH4 −, NH3BH3, and CS and BS NaBH3 − at PBE0/AVTZ and CASSCF/AVTZ.[a,b]
|
|
BH4 − |
NH3BH3 |
NaBH3 − (CS) |
NaBH3 − (BS) |
|---|---|---|---|---|
|
PBE0/AVTZ |
|
|
|
|
|
Q(E)NBO Q(B)NBO |
−0.06 −0.76 |
+0.37 −0.23 |
−0.30 −0.45 |
−0.19 −0.56 |
|
Q(E)AIM Q(B)AIM |
−0.67 +1.70 |
+0.08 +1.84 |
−0.25 +1.52 |
−0.17 +1.43 |
|
WBONBO DIAIM |
1.00 0.55 |
0.65 0.34 |
0.91 0.43 |
0.52 0.29 |
|
ρ s(E)NBO ρ s(E)AIM |
– |
– |
– |
+0.66 +0.61 |
|
⟨S2⟩E/⟨S2⟩B |
– |
– |
– |
0.42/0.21 |
|
ρBCP |
0.15 |
0.11 |
0.013 |
0.014 |
|
ΔE orb(E. + .B) |
−106.3 |
−263.3 |
−16.6 |
−19.2 |
|
ΔE orb(E:+B) |
−154.2 |
−75.9 |
−34.8 |
−37.4 |
|
CASSCF/AVTZ |
|
|
|
|
|
Q(E)AIM Q(B)AIM |
−0.72 +1.91 |
+0.08 +2.04 |
−0.16 +1.61 |
|
|
DIAIM |
0.48 |
0.27 |
0.23 |
|
|
⟨S2⟩E/⟨S2⟩B |
0.02/0.02 |
0.03/0.03 |
0.33/0.26 |
|
|
ρ BCP |
0.15 |
0.10 |
0.015 |
|
|
c 0 [c] |
0.98 |
0.97 |
0.90 |
|
|
c d [c] |
−0.03 |
−0.05 |
−0.40 |
[a] On CCSD(T)/AVTZ structures. [b] See the Supporting Information for details. [c] CI coefficients.