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Comparison of Calculated and Experimental Electron Difference Densities of Tetracyanoethylene
Author(s) -
Hase HansLothar,
Schulte KarlWilhelm,
Schweig Armin
Publication year - 1977
Publication title -
angewandte chemie international edition in english
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 0570-0833
DOI - 10.1002/anie.197702571
Subject(s) - tetracyanoethylene , electron , ab initio , ab initio quantum chemistry methods , materials science , electron density , significant difference , atomic physics , molecular physics , physics , chemistry , mathematics , nuclear physics , quantum mechanics , statistics , molecule , photochemistry
The accuracy of experimentally determined electron difference densities is apparently not so high as hitherto assumed: estimates based on ab initio calculations give a most likely accuracy of 0.07e/Å 3 for tetracyanoethylene, instead of 0.05e/Å 3 .