Table 5. IQA Monocentric Integrals Inside Basins with Td Point Symmetrya.
system | A | ⟨NeA⟩ | λA | σ2(A) | TA | EneAA | ECoulAA | EclAA | ExAA |
---|---|---|---|---|---|---|---|---|---|
neopentane | C | 5.929 | 3.775 | 2.154 | 37.781 | –89.694 | 19.154 | –70.540 | –4.566 |
diamond | C | 5.999 | 3.820 | 2.180 | 37.917 | –90.128 | 19.522 | –70.606 | –4.602 |
BN | B | 2.839 | 2.075 | 0.765 | 23.700 | –51.753 | 7.923 | –43.830 | –3.008 |
N | 9.161 | 7.517 | 1.643 | 55.650 | –138.162 | 36.638 | –101.524 | –7.019 |
Energies in Ha units.