Difference between revisions of "WebMO Basis set 1"
Jump to navigation
Jump to search
| (4 intermediate revisions by the same user not shown) | |||
| Line 3: | Line 3: | ||
'''Exercise 4: Exploring the Effect of Theory and Basis Sets''' | '''Exercise 4: Exploring the Effect of Theory and Basis Sets''' | ||
| − | Using WebMO/Gaussian please complete the following table: | + | Using WebMO/Gaussian please complete the following table by optimizing the geometry based the stated level of theory and basis set: |
| + | <div align="center"> | ||
{| border=1 | {| border=1 | ||
|+ Methane HF Level of theory | |+ Methane HF Level of theory | ||
| Line 16: | Line 17: | ||
|Routine: 6-31G(d) || | |Routine: 6-31G(d) || | ||
|- | |- | ||
| − | |Accurate: 6 | + | |Accurate: 6-311+G(2d,p)|| |
|} | |} | ||
| + | |||
{| border=1 | {| border=1 | ||
| Line 30: | Line 32: | ||
|B3LYP || | |B3LYP || | ||
|} | |} | ||
| + | </div> | ||
| + | |||
| + | See the reported experimental C-H bond length [https://en.wikipedia.org/wiki/Methane here]. | ||
| + | |||
| + | '''Please email the completed tables Friday 10 am...if you need more time, just ask.''' | ||
Latest revision as of 14:39, 17 April 2020
(4/16/20, bes)
Exercise 4: Exploring the Effect of Theory and Basis Sets
Using WebMO/Gaussian please complete the following table by optimizing the geometry based the stated level of theory and basis set:
| 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 |
See the reported experimental C-H bond length here.
Please email the completed tables Friday 10 am...if you need more time, just ask.