Difference between revisions of "WebMO Basis set 1"

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:

See the reported experimental C-H bond length here.

Please email the completed tables Friday 10 am...if you need more time, just ask.

@@ Line 3: / Line 3: @@
 '''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
-| HF Theory ||C-H bond length
+|+ Methane HF Level of theory
 |-
-|STO-3G ||
+| Basis Set ||C-H bond length
 |-
-|3-21G ||
+|Minimum: STO-3G ||
 |-
-|6-31G(d) ||
+|Basic: 3-21G ||
 |-
-|6=311+G(2d,p)||
+|Routine: 6-31G(d) ||
+|-
+|Accurate: 6-311+G(2d,p)||
 |}
+{| border=1
+|+ Methane Routine: 6-31G Basis Set
+|-
+|Theory ||C-H bond length
+|-
+|HF ||
+|-
+|Moller-Plesset 2 ||
+|-
+|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.'''