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- W2034147268 abstract "Results of ab initio MO calculations of the dihydropyridine molecules I-V are confronted with analogous CNDO/2 and MINDO/3 calculations. The molecular energies calculated by means of the 4-31 G base predict the 6 pi -electron isomers I and II to be the most stable dihydropyridine forms in contrast to the STO-3G and CNDO/2 data preferring the 4 pi -electron isomers III-V . The charge distributions calculated non-empirically and semiempirically show different characteristic features." @default.
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- W2034147268 date "1981-01-01" @default.
- W2034147268 modified "2023-09-23" @default.
- W2034147268 title "Comparison of non-empirical and semiempirical SCF MO calculations of non-substituted dihydropyridines" @default.
- W2034147268 doi "https://doi.org/10.1135/cccc19812068" @default.
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