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Optimized scaling factors for integrals involving boundary orbitals for GHO-B3LYP/6–31G(d) calculations.
| Parameters | Integral type | Optimized value[a] |
|---|---|---|
| c1 | (sA|T|sB) | 0.9976 |
| c2 | (sA|T|pB) | 0.9773 |
| c3 | (pA|T|sB) | 1.0084 |
| c4 | (pA|T|pB) | 0.9756 |
| c5 | (sB|T|sB) | 0.8650 |
| c6 | (pB|T|pB) | 0.9858 |
| c7 | (sB|T|pB) | 0.9543 |
Unlike ref. [34], the equilibrium angles for A–B–M bends are not modified in the present study.
