Calculations of PAH anions: When are diffuse functions necessary?

Physical Chemistry Chemical Physics : PCCP
Noach TreitelMordecai Rabinovitz

Abstract

The effect of including vs. excluding diffuse functions while calculating numerous parameters of PAH anions by various calculation methods is discussed. The omission of diffuse functions appears to have a negligible effect while calculating geometry parameters or total energy; thus, acceptable results may be obtained without them. The conclusions for charge density appear to be the same; however, limited results make an unambiguous claim unachievable. Calculating (1)H- and (13)C-NMR shifts undoubtedly requires the use of these functions.

References

Nov 9, 2001·Organic Letters·P von Ragué SchleyerF Stahl
Jan 10, 2002·Chemical Reviews·Jonathan C Rienstra-KiracofeG Barney Ellison
Feb 22, 2002·Chemistry : a European Journal·Maria José CalhordaLuis F Veiros
Apr 11, 2002·Journal of the American Chemical Society·Lior EshdatMordecai Rabinovitz
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Mar 4, 2003·Chemical Communications : Chem Comm·Yaoming XieF Albert Cotton
Jul 3, 1996·Journal of the American Chemical Society·Paul von Ragué SchleyerNicolaas J R van Eikema Hommes

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Citations

Nov 30, 2006·The Journal of Chemical Physics·Martin TschurlStefan Gilb
Nov 2, 2007·The Journal of Organic Chemistry·Nancy S Mills, Kathleen B Llagostera
Jun 12, 2014·Journal of the American Chemical Society·Bradley D RoseMichael M Haley

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