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An Economic Basis for Electron Difference Density Calculations

✍ Scribed by Dr. Hans-Lothar Hase; Prof. Dr. Armin Schweig

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
250 KB
Volume
16
Category
Article
ISSN
0044-8249

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✦ Synopsis

this molecule the static difference density is known in "near HF" quality [']. As shown by comparison of the corresponding dynamic difference densities in the bonds with the corresponding "4-31 G"values['] (Table ) the mutual deviation between the two calculations does not exceed 0.16 (C-C) or 0.18e/A3 ( e N ) . "4-31 G ' calculations thus prove to be surprisingly reliable for calculations of difference densities.

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