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- W2088764668 abstract "The complete vibrational force fields of benzene, pyridine, pyrimidine, pyrazine and s-triazine have been calculated by combining MINDO/3 semiempirical quantum chemistry with a further empirical correction procedure - the method of scaled quantum mechanical (SQM) force fields. The reproduction of vibrational frequencies is rather modest, with mean deviations of 30 to 40 cm−1 and maximum deviations of up to 100 cm−1. These MINDO/3 SQM force fields can be useful for experimental spectroscopists if no other theoretical information is available to assist the interpretation of the spectra." @default.
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- W2088764668 date "1994-01-01" @default.
- W2088764668 modified "2023-09-24" @default.
- W2088764668 title "The reliability of scaled quantum mechanical (SQM) force fields at the MINDO/3 level as studied on nitrogen- heteroaromatics" @default.
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- W2088764668 doi "https://doi.org/10.1016/0166-1280(94)80190-8" @default.
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