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- W2062954178 abstract "The B3LYP/6-31G(df,p) model is shown to be a viable alternative to the computationally demanding MP2/6-311G(3df, 3pd) model for the prediction of11B nuclear quadrupole coupling constants in molecules. UsingeQ/has a best fit parameter, coupling constants calculated with the B3LYP model show a root mean square (rms) deviation of 0.059 MHz from the experimental values for 11 molecules; those calculated with the MP2 model, 0.049 MHz. Comparison of coupling constants predicted by the two models for a sample size increased to 25 molecules yields a rms difference between models of 0.036 MHz." @default.
- W2062954178 created "2016-06-24" @default.
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- W2062954178 date "1997-10-01" @default.
- W2062954178 modified "2023-10-18" @default.
- W2062954178 title "Prediction of11B Quadrupole Coupling Constants in Molecules" @default.
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- W2062954178 doi "https://doi.org/10.1006/jmsp.1997.7411" @default.
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