Difference between revisions of "Computational Chemistry II"
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These are additional computational activities... | These are additional computational activities... | ||
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| + | [http://iron.monmsci.net/~webmo/cgi-bin/webmo/login.cgi WebMO 18.0] | ||
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| + | ===Computation of Thermodynamic Data=== | ||
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| + | Calculation | ||
| + | :optimize and vibrational frequency | ||
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| + | ====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 | ||
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| + | ===NMR Computations=== | ||
| + | :https://en.wikipedia.org/wiki/Tetramethylsilane | ||
| + | :https://en.wikipedia.org/wiki/Chemical_shift | ||
Revision as of 18:39, 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