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. 2021 Oct 1;125(40):9011–9025. doi: 10.1021/acs.jpca.1c06574

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
a

Energies in Ha units.