Table 1.
Row | Quantitya | c-W3 | s-W3 |
---|---|---|---|
1 | ΔEX –Pol–X | −12.5 | −6.7 |
2 | Coulomb energy with unpolarized monomer orbitals | −25.6 | −16.0 |
3 | Exchange energy with monomer orbitals | 16.3 | 10.8 |
4 | Total energy for monomer orbitals | −9.3 | −5.2 |
5 | X-Pol-X distortion energy | 3.6 | 1.6 |
6 | X-Pol-X Coulomb energy | −31.8 | −18.3 |
7 | X-Pol-X exchange eneergy | 15.7 | 10.1 |
8 | X-Pol-X polarization energy | −3.2 | −1.5 |
9 | Charge transfer energy | −3.0 | −2.1 |
10 | Full Hartree-Fock | −15.5 | −8.8 |
All energies are relative to the sum of the unpolarized monomer energies.