Find relevant information in the following paper (Comp. Theor. Chem. 2011, 966, 232). For electronegativities calculations, you can use Pearson formula for which the electonegativity is defined as, ki=(IP+PA)/2.
Hope this would help.
On 14 July 2011 19:50, christina jenifer g http://christinamsc__gmail.com" target="_blank">christinamsc__gmail.com <owner-chemistry,ccl.net> wrote:
Sent to CCL by: "christina jenifer g" [christinamsc]![gmail.com]
Dear all,
I am wondering if anyone of you performed the following calculations from Gaussian output. How to calculate ionization potential, electron affinity and electro negativity values from Gaussian output files and suggest me the desired key word in order to calculate these values from output file.
Any comments on this matter would be greatly appreciated
Thanks in advance
By
CHRISTINA
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