Difference between revisions of "WebMO Basis set 1"

Revision as of 14:16, 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:

@@ Line 10: / Line 10: @@
 | Basis Set ||C-H bond length
 |-
-|STO-3G ||
+|Minimum: STO-3G ||
 |-
-|3-21G ||
+|Basic: 3-21G ||
 |-
-|6-31G(d) ||
+|Routine: 6-31G(d) ||
 |-
-|6=311+G(2d,p)||
+|Accurate: 6=311+G(2d,p)||
+|}
+{| border=1
+|+ Methane Routine: 6-31G Basis Set
+|-
+|Theory ||C-H bond length
+|-
+|HF ||
+|-
+|Moller-Plesset 2 ||
+|-
+|B3LYP ||
 |}