Table 1 SAPT interaction energy (kcal/mol) decomposition results for (H2O)2.

From: Molecular orbital analysis of the hydrogen bonded water dimer

 

SAPT(HF)

SAPT(DFT)

Eelec

−8.37

−8.10

Eexch

7.04

8.04

Eind

−1.35

−1.37

Edisp

—

−2.41

δ(HF)

−0.92

−0.92

Eint

−3.60

−4.76(−4.95a)

  1. adenotes the interaction energy calculated at CCSD(T)/aug-cc-pVQZ level.
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