Please explain it for the NO-2H2O_2 complex. The coordinate of this complex is mentioned below.
%mem=8GB
#p B3LYP/6-311++g(d,p) scf=tight
EmpiricalDispersion=GD3
NO-2H2O_2
0 2
O 2.124813000 0.470789000 -0.202052000
N 2.134119000 -0.589013000 -0.646230000
O -0.734350000 1.563871000 0.543265000
H 0.042944000 1.992950000 0.171990000
H -0.397837000 0.754683000 0.968734000
O -0.266024000 -1.173231000 0.941537000
H -0.996348000 -1.237215000 0.296379000
H -0.428041000 -1.840492000 1.613719000
O -2.149785000 -0.335370000 -0.905201000
H -3.107581000 -0.290763000 -0.968033000
H -1.849207000 0.535458000 -0.579577000
Since that looks like a Gaussian input, please look up this:
https://gaussian.com/wp-content/uploads/dl/thermo.pdf
Jürgen Weippert Thanks for the share. I haven't seen Joe's whitepaper since I was a grad student, just after he'd graduated from our group, and it is nice to see he's updated it. Some fun history.
Anyway, to quantify some nice thermo's I like this paper in collaboration with Wiberg et. al.:
. 2013 Jan 10;117(1):213-8.J Phys Chem A
doi: 10.1021/jp310510y. Epub 2012 Dec 17.
So, for example: if I wanted to know the dispersion component to the total correlation energy to the extent it was possible I'd run an MP2 calc with a sat basis and print the MP2 PNO matrix and sum all energies on the order or 10^-6 or less.
The paper above writes about how to define "steric" effects, and many other topics.
Hope this is helpful, Amy
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