## Abstract The electrostatic potentials of 21 molecules containing different functional groups has been computed at the __ab initio__ RHF/6β31G\* level on a series of solvent accessible surfaces and compared with MNDO, AM1, and PM3βderived pontentials. We analyzed in detail the distribution of ele
Ab initio and density functional study on the molecular electrostatic potential of C32
β Scribed by Donglai Wang; Xiaoping Sun; Guang Xin; Dongyan Hou
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 596 KB
- Volume
- 405
- Category
- Article
- ISSN
- 0921-4526
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