Difference between revisions of "Computational Chemistry II"
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https://www.uow.edu.au/~adamt/Trevitt_Research/Links_files/pKa%20workshop%20slides.pdf | https://www.uow.edu.au/~adamt/Trevitt_Research/Links_files/pKa%20workshop%20slides.pdf | ||
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Revision as of 18:50, 26 April 2018
These are additional computational activities...
Computation of Thermodynamic Data
Calculation
- optimize and vibrational frequency
Heat of Combustion
http://homepages.gac.edu/~anienow/CHE-371a/Labs/Heats%20of%20Formation.pdf
pKa
https://www.uow.edu.au/~adamt/Trevitt_Research/Links_files/pKa%20workshop%20slides.pdf
NMR Computations
Calculation
- optimize energy first using B#LYP/6-31G(d)
- then do NMR calculation using optimized geometry
- view NMR setting TMS shift to 0.0.
- 13C NMR
- 1H NMR