most citedAn evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO3, and HNO3 molecules from the PAW DFT method with PBE and optB88-vdW functionals

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physics.chem-ph2022★ 11 cited

An evaluation for geometries, formation enthalpies, and dissociation energies of diatomic and triatomic (C, H, N, O), NO3, and HNO3 molecules from the PAW DFT method with PBE and optB88-vdW functionals

Yong Han

Structural geometries, formation enthalpies, and dissociation energies of all diatomic and triatomic molecules consisting of the four basic elements C, H, N, and/or O are calculate…