Abstract
Ab initio molecular orbital calculations at the G1 and G2 levels of theory have been performed for dihydrogen bonded complexes AH···HB pairing molecules with electron-rich hydrogen atoms (LiH, BeH2) and compounds containing electron positive H atoms (HF, HCN, HCCH). Of the two, the LiH forms the stronger dihydrogen bond with electron donors HF, HCN and HCCH. Absolute values of gas-phase interaction enthalpies and free energies computed by the G1 and G2 methods were comparable in accuracy.
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