B3LYP calculation of 17O quadrupole coupling constants in molecules
The B3LYP/6-311++G(3df,3p) model for the calculation of 17O nuclear quadrupole coupling constants (NQCC) in molecules is shown to yield results superior to calculations previously performed at the more demanding MP4 level of theory. For 10 molecules for which experimental NQCCs and accurate molecular structures are known, the root-mean-square difference between the calculated and experimental NQCCs is 0.12 MHz (2.2%).
Chemical Physics Letters
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Bailey, William C., "B3LYP calculation of 17O quadrupole coupling constants in molecules" (1998). Kean Publications. 2808.