Difference between revisions of "WebMO Basis set 1"
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Using WebMO/Gaussian please complete the following table: | Using WebMO/Gaussian please complete the following table: | ||
| + | <div=align="center"> | ||
{| border=1 | {| border=1 | ||
|+ Methane HF Level of theory | |+ Methane HF Level of theory | ||
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|Accurate: 6=311+G(2d,p)|| | |Accurate: 6=311+G(2d,p)|| | ||
|} | |} | ||
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{| border=1 | {| border=1 | ||
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|B3LYP || | |B3LYP || | ||
|} | |} | ||
| + | </div> | ||
| + | |||
| + | Compare the above results with the [https://en.wikipedia.org/wiki/Methane reported value]. | ||
| + | |||
| + | '''Please email the completed table Friday 9 am...if you need more time, just ask.''' | ||
Revision as of 14:19, 16 April 2020
(4/16/20, bes)
Exercise 4: Exploring the Effect of Theory and Basis Sets
Using WebMO/Gaussian please complete the following table:
<div=align="center">
| Basis Set | C-H bond length |
| Minimum: STO-3G | |
| Basic: 3-21G | |
| Routine: 6-31G(d) | |
| Accurate: 6=311+G(2d,p) |
| Theory | C-H bond length |
| HF | |
| Moller-Plesset 2 | |
| B3LYP |
Compare the above results with the reported value.
Please email the completed table Friday 9 am...if you need more time, just ask.