EDA-NOCV of Be(cAACDip)2 at the B3LYP-D3(BJ)/TZ2P level of theory. The lowest ΔEorb-corr is highlighted in bold. Energy values are given in kcal mol−1.
| Be0(1D, 2s02p⊥2); (cAAC)2 (singlet) | Be+(2P, 2s02p⊥1); (cAAC)21− (doublet) | Be2+(1S, 2s02p⊥0); (cAAC)22− (singlet) | |
|---|---|---|---|
| ΔEint | −287.1 | −426.0 | −847.9 |
| ΔEPauli | 157.4 | 99.9 | 105.8 |
| ΔEdispa | −10.5 (2.4%) | −10.5 (2.0%) | −10.5 (1.1%) |
| ΔEelstata | −202.6 (45.6%) | −276.3 (52.5%) | −499.4 (52.4%) |
| ΔEorb | −231.4 | −239.3 | −401.4 |
| ΔEorb-HF | 0.0 | 0.2 | −42.4 |
| ΔEorb-corra | −231.4 (52.1%) | −239.1 (45.5%) | −443.8 (46.5%) |
| ΔEorb-σ(+,+)b | −18.3 (7.9%) | −28.6 (12.4%) | −45.7 (10.3%) |
| ΔEorb-σ(+,−)b | −51.9 (22.4%) | −68.6 (28.7%) | −90.3 (20.3%) |
| ΔEorb-πb | −150.7 (65.1%) | −106.2 (44.4%) | −211.6 (47.7%) |
| ΔEorb-restb | −10.4 (4.5%) | −34.6 (14.5%) | −53.9 (12.1%) |
| 〈S〉2 | 0.571 | ||
a
The value in parentheses gives the percentage contribution to the total attractive interactions ΔEelstat + ΔEorb-corr + ΔEdisp.
b
The values in parentheses give the percentage contribution to the total orbital interaction ΔEorb-corr.