Difference between revisions of "WebMO Basis set 1"

From MC Chem Wiki
Jump to navigation Jump to search
 
(5 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 10: Line 11:
 
| Basis Set ||C-H bond length
 
| 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 ||   
 +
|}
 +
</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:

Methane HF Level of theory
Basis Set C-H bond length
Minimum: STO-3G
Basic: 3-21G
Routine: 6-31G(d)
Accurate: 6-311+G(2d,p)


Methane Routine: 6-31G Basis Set
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.

Retrieved from "http://205.166.159.208/wiki/index.php?title=WebMO_Basis_set_1&oldid=13634"