The molecular orbitals were calculated using the Restricted Hartree-Fock wave function (RHF) using the 6-31G** basis set. The calculated energies are in eV. There is more molecular orbital overlap between the molecules than in the water dimer, indicating the stronger hydrogen-bonding.
Interactive structures with orbitals are available (COW [Plug-in, ActiveX] only)
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This page was established in 2001 and last updated by Martin Chaplin on 5 August, 2021
