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Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

✍ Scribed by Jain, Rupal; Bally, Thomas; Rablen, Paul R.


Book ID
118263737
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
603 KB
Volume
74
Category
Article
ISSN
0022-3263

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Accurate density-functional calculation
✍ Delano P. Chong; Ching-Han Hu; Patrick Duffy πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 317 KB

A scaling procedure based on Clementi and Raimoodi's rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is