Green Temptation A= =FEk Damlas=FD

Green Tempt= ation Bayanlarda cinsel g=FCc=FCn=FC artt=FDran bile=FEimler i=E7eren yepye= ni bir a=FEk damlas=FD.

Bayanlarda = Cinsel davran=FD=FE=FD ortaya =E7=FDkaran bu =FCr=FCn do=F0ada bulunan bitk= ilerden elde edilmi=FEtir.

Green Tempt= ation kullan=FDld=FDktan yakla=FE=FDk 15 dakika sonra beyne, v=FCcudu harek= ete ge=E7iren bir mesaj g=F6nderir ve cinsel istekte bilin=E7 alt=FD bir ar= t=FD=FE meydana gelir.

On Thu, Jan 12, 2012 at 5:15 AM, Flavio = Ramos ffrsousa a yahoo.com <owner-chemistry+*+ccl.net> wrote:

Dear Colleague,

by definition the electron affinity is
E(neutral)-E(anion)
and Potential de ionization i= s
E(cation)-E(neutral).
So, y= ou need to evaluate the energy of the neutral,

cation and anion molecule.
Giving an exam= ple for thymine you can give the input file

#p B3LYP/6-31+G(d,p) opt freq

opt

0 1
geometry
-------------------------------------
for=A0 the anion

#p B3L= YP/6-31+G(d,p) opt freq

opt

-1 2
geometry

---------= --------------------------
anf for the cation
#p B3LYP/6-31+G(d,p) o= pt freq

opt

+1 2
geometry

-------------------------------------

It should give= the value of 8.73 eV for Potential de ionization
and 0.152 for th= e electron affinity.

I dont know how to calculat= e trhe electronegative.

Flavio

<= /span>

From: mohamed med m.maatallah_+_ucam.ac.ma <owner-chemistry= .:.ccl.net>
To: "Sousa, Flavio For= tes Ramos " <ffrsousa.:.yahoo.com>
Sent:= Wednesday, January 11, 2012 12:10 PM
Subject: CCL:G: How to calc= ulate ionization potential, electron affinity

Sent to CCL by: "mohamed=A0 med" [m.maatallah(~)ucam.ac.ma]
dear collegues I am w= ondering How to calculate ionization potential, electron affinity and elect= ro negativity values from Gaussian output files and suggest me the desired = key word in order to calculate these values from output file.

Thanks in advance

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