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Calculation of knight-shift values for alkali and noble metals by a direct method

✍ Scribed by L. Etienne-Amberg

Publisher
Elsevier Science
Year
1966
Weight
220 KB
Volume
22
Category
Article
ISSN
0031-9163

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A direct implementation of the GIAO-MBPT
A direct implementation of the GIAO-MBPT(2) method for calculating NMR chemical shifts. Application to the naphthalenium and anthracenium ions
✍ Markus Kollwitz; JΓΌrgen Gauss πŸ“‚ Article πŸ“… 1996 πŸ› Elsevier Science 🌐 English βš– 484 KB

A direct implementation of the GIAO-MBPT(2) method for computing NMR chemical shifts is presented. Calculations for the naphthalenium (C10H~-) and anthracenium cation (CI4H+I) involving up to 288 basis functions demonstrate the applicability of the direct GIAO-MBPT(2) program for reliable prediction