WebMO Basis set 1 - Revision history

Bes at 14:39, 17 April 2020

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Bes at 14:26, 16 April 2020

2020-04-16T14:26:20Z

Bes at 14:22, 16 April 2020

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Bes at 14:19, 16 April 2020

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Bes at 14:13, 16 April 2020

2020-04-16T14:13:53Z

Bes: Created page with "(4/16/20, bes) '''Exercise 4: Exploring the Effect of Theory and Basis Sets''' Using WebMO/Gaussian please complete the following table: {| border=1 | HF Theory ||C-H bond..."

2020-04-16T14:11:35Z

Created page with "(4/16/20, bes) '''Exercise 4: Exploring the Effect of Theory and Basis Sets''' Using WebMO/Gaussian please complete the following table: {| border=1 | HF Theory ||C-H bond..."

New page

(4/16/20, bes)

'''Exercise 4: Exploring the Effect of Theory and Basis Sets'''

Using WebMO/Gaussian please complete the following table:

{| border=1
| HF Theory ||C-H bond length
|-
|STO-3G ||
|-
|3-21G ||
|-
|6-31G(d) ||
|-
|6=311+G(2d,p)||
|}

@@ 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">

← Older revision		Revision as of 14:26, 16 April 2020
Line 36:		Line 36:
	See the reported experimental C-H bond length [https://en.wikipedia.org/wiki/Methane here].		See the reported experimental C-H bond length [https://en.wikipedia.org/wiki/Methane here].

−	'''Please email the completed ~~table~~ Friday 9 am...if you need more time, just ask.'''	+	'''Please email the completed tables Friday 10 am...if you need more time, just ask.'''

@@ Line 17: / Line 17: @@
 |Routine: 6-31G(d) ||
 |-
-|Accurate: 6=311+G(2d,p)||
+|Accurate: 6-311+G(2d,p)||
 |}
@@ Line 34: / Line 34: @@
 </div>
-Compare the above results with the [https://en.wikipedia.org/wiki/Methane reported value].
+See the reported experimental C-H bond length [https://en.wikipedia.org/wiki/Methane here].
 '''Please email the completed table Friday 9 am...if you need more time, just ask.'''

@@ Line 5: / Line 5: @@
 Using WebMO/Gaussian please complete the following table:
-<div=align="center">
+<div align="center">
 {| border=1
 |+ Methane HF Level of theory

@@ Line 5: / Line 5: @@
 Using WebMO/Gaussian please complete the following table:
 {| border=1
 |+ Methane HF Level of theory
@@ Line 18: / Line 19: @@
 |Accurate: 6=311+G(2d,p)||
 |}
 {| border=1
@@ Line 30: / Line 32: @@
 |B3LYP ||
 |}

@@ 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)||
 |}