魏亭宜-第六週作業
- Use Spartan or WebMO to calculate the electron affinity of atoms with atomic number 1~10, by using CCSD(T)、B3LYP and MP2 theories with d-aug-cc-pVTZ basis sets and add an S orbital and an P orbital diffuse functions to the 6-31++G(d,p) basis set, and do some simple statistical analysis. The unit of the electron affinity should be presented as kcal/mol .
- Organize the calculated data of electron affinity, and compare it with the experimental value, then present the results on your exercise page.
- Electron affinity (unit:kcal/mol)
|
MP2/6-311++G(d,p) |
B3LYP/6-311++G(d,p) |
CCSD(T)/6-311++G(d,p) |
exp. |
|
|
H |
-3.0 |
-20.5 |
-17.0 |
-17.4 |
|
He |
127.9 |
117.4 |
12.9 |
5 |
|
Li |
-5.7 |
-12.6 |
-14.1 |
-14.3 |
|
Be |
15.3 |
5.3 |
7.4 |
4.3 |
|
B |
1.2 |
-9.6 |
-5.5 |
-5.5 |
|
C |
-22.7 |
-31.4 |
-28.1 |
-29.1 |
|
N |
20.1 |
-3.2 |
5.2 |
1.4 |
|
O |
-25.1 |
-37.4 |
-31.1 |
-33.7 |
|
F |
-78.5 |
-81.0 |
-76.8 |
-77 |
|
Ne |
172.0 |
156.9 |
33.0 |
6.9 |
- Electron affinity (unit:kcal/mol)
|
|
MP2/d-aug-cc-pVTZ |
B3LYP/d-aug-cc-pVTZ |
CCSD(T)/d-aug-cc-pVTZ |
exp. |
|
H |
-10.4 |
-21.3 |
-17.1 |
-17.4 |
|
He |
13.2 |
10.1 |
13.1 |
5 |
|
Li |
-8.1 |
-12.8 |
-14.0 |
-14.3 |
|
Be |
8.2 |
1.0 |
7.4 |
4.3 |
|
B |
-4.9 |
-11.8 |
-5.6 |
-5.5 |
|
C |
-29.2 |
-32.1 |
-28.2 |
-29.1 |
|
N |
17.3 |
-8.4 |
5.2 |
1.4 |
|
O |
-33.0 |
-39.2 |
-31.2 |
-33.7 |
|
F |
-84.2 |
-81.7 |
-76.5 |
-77 |
|
Ne |
33.4 |
28.3 |
33.0 |
6.9 |
- Absolute error 6-311++G(d,p)
|
|
MP2/6-311++G(d,p) |
B3LYP/6-311++G(d,p) |
CCSD(T)/6-311++G(d,p) |
|
H |
17.5 |
3.1 |
0.4 |
|
He |
10.6 |
112.4 |
7.9 |
|
Li |
6.9 |
1.7 |
0.2 |
|
Be |
9.9 |
1.0 |
3.1 |
|
B |
10.8 |
4.1 |
0.1 |
|
C |
8.7 |
2.3 |
1.0 |
|
N |
23.3 |
4.6 |
3.8 |
|
O |
12.3 |
3.7 |
2.6 |
|
F |
2.6 |
4.0 |
0.2 |
|
Ne |
15.1 |
150.0 |
26.1 |
|
MUE |
11.8 |
28.7 |
4.5 |
- Absolute error d-aug-cc-pVTZ
|
|
MP2/d-aug-cc-pVTZ |
B3LYP/d-aug-cc-pVTZ |
CCSD(T)/d-aug-cc-pVTZ |
|
H |
7.0 |
3.9 |
0.3 |
|
He |
8.2 |
5.1 |
8.1 |
|
Li |
6.2 |
1.5 |
0.3 |
|
Be |
3.9 |
3.3 |
3.1 |
|
B |
0.6 |
6.3 |
0.1 |
|
C |
0.1 |
3.0 |
0.9 |
|
N |
15.9 |
9.8 |
3.8 |
|
O |
0.7 |
5.5 |
2.5 |
|
F |
7.2 |
4.7 |
0.5 |
|
Ne |
26.5 |
21.4 |
26.1 |
|
MUE |
7.6 |
6.5 |
4.6 |
實驗值來源 (the Source of Experimental Values)
基底函數之編碼庫 (the Coding Library of Basis Sets)
如何在計算工作中輸入特殊的基底函數 (How to Type the Special Basis Set in Your Job)