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- W2130549670 abstract "Ab initio calculations of organic and organometallic molecules at RHF, B3LYP and MP2 levels and 6-31G(d), 6-31+G(d), 6-311G(d) and 6-311+G(d) basis sets were executed. They were used to estimate the 35 Cl NQR frequencies of these molecules. A satisfactory agreement between experimental and estimated NQR frequencies was obtained for the populations of the less diffuse 3p-components of the Cl atom valence p-orbitals obtained from the RHF, B3LYP and MP2 calculations with the split valence basis sets 6-31G(d) and 6-31+G(d). An analogous conformity was not obtained using the 6-311G(d) and 6-311+G(d) basis sets." @default.
- W2130549670 created "2016-06-24" @default.
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- W2130549670 date "2002-12-01" @default.
- W2130549670 modified "2023-10-04" @default.
- W2130549670 title "Estimation of the <sup>35</sup>Cl NQR Frequencies of Some Organic and Organometallic Molecules Using ab initio Calculations at Different Levels and Basis Sets" @default.
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- W2130549670 doi "https://doi.org/10.1515/zna-2002-1211" @default.
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