CCL: ETS-NOCV bonding analysis
- From: may abdelghani <may01dz^^^yahoo.fr>
- Subject: CCL: ETS-NOCV bonding analysis
- Date: Fri, 6 Mar 2015 13:45:45 +0000
Sent to CCL by: may abdelghani [may01dz=yahoo.fr]
Hello,
I used ETS-NOCV methode to describe bonding in organométallique molecule,
and I got the folowing results :
A. Total Orbital Interactions energy : -47.32 K cal/mol
B. Orbital Interaction Energy Contributions from each NOCV pair (in kcal/mol) :
1 -59.28725
2 -0.74033
3 -0.74033
4 -0.26044
5 -0.26044
6 -0.35631
7 -0.35460
8 -16.02559
My question is :
Why the somme of all « Orbital Interaction Energy Contributions from each
NOCV pair «Greater than the « total Orbital Interaction Energy »
(-47.32 K cal/mol), Presumably they equally