Table 7 Interaction energies (Eint(eV)) of the best configuration of the investigated inhibitors.

From: A multiscale computational investigation for protection of carbon steel surface by pyrazolo-pyrimidine derivatives

Systems

Eint (kcal/mol)

Qt (e)

1

− 35.04

− 0.0884

2

− 27.91

− 0.0655

3

− 129.78

− 0.9513

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