## Abstract We perform a systematic examination on the dependence of the calculated nuclear magnetic shielding constants on the chosen geometry for a selective set of density functional methods of B3LYP, PBE0, and OPBE. We find that the OPBE exchangeβcorrelation functional performs remarkably well
Ab Initio Calculation of the Nuclear Magnetic Shielding Constants and Shielding Polarizabilities of the Noble Gases
β Scribed by D.M. Bishop; S.M. Cybulski
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 190 KB
- Volume
- 107
- Category
- Article
- ISSN
- 1064-1858
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