A non-empirical molecular orbital study
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Alan C. Hopkinson; Min H. Lien; Keith Yates; Imre G. Csizmadia
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Article
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1977
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John Wiley and Sons
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English
⚖ 540 KB
## Abstract The valence tautomers of C~2~H~3~N have been examined by non‐empirical molecular orbital calculations using two split‐valence shell basis sets. All geometries were fully optimized using the 4–31G basis set and these structures were then used in 6–31G basis set calculations. The order of