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- W2037813019 abstract "HF, MP2 and MP4SDTQ (single-point) calculations are performed on structures and energetics of C3N+ isomers. It is shown that electron correlation is very prominent in determining structures, frequencies and energetics of C3N+ isomers, and Schlegel's projected technique has a profound effect on the energetics of C3N+ isomers due to spin contamination for triplet states." @default.
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- W2037813019 date "1998-12-01" @default.
- W2037813019 modified "2023-10-18" @default.
- W2037813019 title "Ab initio study on structures and energetics of C3N+ isomers" @default.
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- W2037813019 doi "https://doi.org/10.1016/s0166-1280(98)00230-9" @default.
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