王昱喬-第四週作業
Use Spartan or WebMO to calculate the ionization energy of atoms with atomic number 1~10, by using CCSD(T)、MP4 and MP2 theoretical method with 6-31G* and 6-311+G(2df,2p) basis set, and do some simple statistical analysis
Data Link:Google Drive
1、ionization energy ( unit: kcal/mol )
|
|
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
CCSD(T)/6-31G* |
312.6 |
550.0 |
122.9 |
212.0 |
179.8 |
249.0 |
328.9 |
298.8 |
386.2 |
483.8 |
|
MP2/6-31G* |
312.6 |
547.7 |
122.9 |
199.4 |
182.4 |
252.2 |
332.6 |
298.5 |
387.6 |
487.4 |
|
MP4/6-31G* |
312.6 |
549.9 |
122.9 |
209.2 |
180.8 |
250.2 |
330.3 |
298.9 |
386.4 |
484.3 |
|
experimental value |
313.6 |
567.0 |
122.7 |
215.0 |
191.3 |
259.6 |
335.2 |
314.0 |
401.8 |
497.3 |
|
|
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
CCSD(T)/6-311+G(2df,2p) |
313.6 |
563.3 |
123.1 |
214.1 |
188.9 |
257.6 |
333.6 |
308.3 |
396.8 |
493.6 |
|
MP2/6-311+G(2df,2p) |
313.6 |
559.2 |
123.1 |
203.0 |
190.2 |
259.3 |
336.4 |
306.7 |
398.2 |
498.5 |
|
MP4/6-311+G(2df,2p) |
313.6 |
563.2 |
123.1 |
211.4 |
189.9 |
258.8 |
334.9 |
308.2 |
397.1 |
494.4 |
|
experimental value |
313.6 |
567.0 |
122.7 |
215.0 |
191.3 |
259.6 |
335.2 |
314.0 |
401.8 |
497.3 |
2、絕對誤差 ( unit: kcal/mol )
|
|
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
|
CCSD(T)/6-31G* |
0.9 | 17.0 | 0.2 | 2.9 | 11.6 | 10.6 | 6.3 | 15.2 | 15.6 | 13.5 |
|
MP2/6-31G* |
0.9 | 19.3 | 0.2 | 15.6 | 9.0 | 7.4 | 2.6 | 15.6 | 14.2 | 9.9 |
|
MP4/6-31G* |
0.9 | 17.1 | 0.2 | 5.8 | 10.5 | 9.4 | 4.9 | 15.1 | 15.3 | 13.0 |
|
CCSD(T)/6-311+G(2df,2p) |
0.1 | 3.7 | 0.4 | 0.9 | 2.4 | 2.0 | 1.5 | 5.7 | 4.9 | 3.7 |
|
MP2/6-311+G(2df,2p) |
0.1 | 7.8 | 0.4 | 11.9 | 1.1 | 0.3 | 1.2 | 7.3 | 3.5 | 1.2 |
|
MP4/6-311+G(2df,2p) |
0.1 | 3.8 | 0.4 | 3.6 | 1.4 | 0.8 | 0.3 | 5.8 | 4.7 | 2.9 |
Organize the calculated data of ionization energy, and compare it with the experimental value
6-31G.png)
6-311+G.png)
- Conclusion
以6-31G*為basis set時，三種方法的絕對平均誤差為MP2(9.5 kcal/mol) > CCSD(T)(9.4 kcal/mol) > MP4(9.2 kcal/mol)
以6-311+G(2df,2p)為basis set時，三種方法的絕對平均誤差為MP2(3.5 kcal/mol) > CCSD(T)(2.5 kcal/mol) > MP4(2.4 kcal/mol)