Molecular electrostatic potentials of hydrogen-bonded systems: The oligomers of formamide
✍ Scribed by Hélène Berthod; Alberte Pullman; Jim F. Hinten; Dennis Harpool
- Publisher
- Springer
- Year
- 1980
- Tongue
- English
- Weight
- 396 KB
- Volume
- 57
- Category
- Article
- ISSN
- 1432-2234
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📜 SIMILAR VOLUMES
A systematic study of the suitability of PM3-derived molecular electrostatic potentials (MEPs) is presented. Forty-six MEP minima, 81 electrostatic charges, and 17 electrostatic dipoles were determined at the PM3 level and compared with those obtained from the ab initio 6-31G\* wave function, as wel
Original auempls 10 calculate elecrrosIatic pmenlials (EPs) from semi-empirical wavcfumxions okn railed IO march either ;:b initio calculations or rcsulrs inferred from experiment. We rs-cxnmine this problem for benzene and cylosine. LWO or rhe molecules which led 10 the demise or EP studies using w