HW_5_ken
Ionization Energies:
A(g)→ A+(g)+ e - ΔE = IE1
A+(g)→ A+2 (g) + e - ΔE = IE2
|
Ionization |
6-31G** |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
(unit: kcal/mol) |
MP2 |
312.6 |
556.6 |
122.9 |
199.4 |
182.4 |
252.2 |
332.6 |
298.5 |
387.6 |
487.4 |
114.3 |
166.1 |
130.2 |
179.7 |
235.0 |
218.6 |
283.6 |
353.9 |
|
|
HF |
312.6 |
540.6 |
122.9 |
182.9 |
180.4 |
247.1 |
322.1 |
275.0 |
359.5 |
453.5 |
114.3 |
152.5 |
128.1 |
176.0 |
229.3 |
210.9 |
271.7 |
338.0 |
|
|
B3LYP |
313.9 |
573.5 |
129.5 |
208.7 |
197.0 |
262.9 |
338.0 |
322.6 |
400.8 |
491.0 |
124.7 |
178.2 |
138.7 |
186.9 |
239.4 |
241.6 |
300.5 |
364.1 |
|
|
6-311G** |
H |
He |
Li |
Be |
B |
C |
N |
O |
F |
Ne |
Na |
Mg |
Al |
Si |
P |
S |
Cl |
Ar |
|
|
MP2 |
313.6 |
556.2 |
123.1 |
202.3 |
188.1 |
256.3 |
332.3 |
298.3 |
390.0 |
490.1 |
114.0 |
166.1 |
130.4 |
179.9 |
235.4 |
219.3 |
285.2 |
354.0 |
|
|
HF |
313.6 |
540.8 |
67.4 |
185.5 |
185.1 |
249.3 |
321.2 |
276.4 |
361.7 |
455.5 |
114.0 |
152.3 |
128.3 |
176.1 |
229.3 |
210.9 |
272.6 |
337.9 |
|
|
B3LYP |
315.1 |
574.8 |
129.5 |
210.1 |
201.2 |
266.0 |
337.5 |
323.8 |
406.2 |
497.5 |
125.0 |
178.2 |
138.7 |
187.0 |
240.0 |
242.5 |
302.6 |
365.3 |
|
實驗值a |
(unit: kcal/mol) |
313.6 |
567.1 |
124.3 |
214.9 |
191.4 |
259.7 |
335.1 |
314.1 |
401.7 |
497.2 |
118.5 |
176.4 |
138.1 |
187.9 |
241.9 |
238.9 |
299.1 |
363.4 |
a: Computational Chemistry Comparison and Benchmark DataBase
|
絕對誤差 |
(unit: kcal/mol) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-31G** |
MP2 |
-1.0 |
-10.5 |
-1.4 |
-15.5 |
-9.0 |
-7.5 |
-2.5 |
-15.6 |
-14.1 |
-9.8 |
-4.2 |
-10.3 |
-7.9 |
-8.3 |
-7.0 |
-20.3 |
-15.5 |
-9.6 |
|
|
HF |
-1.0 |
-26.4 |
-1.4 |
-32.1 |
-11.0 |
-12.6 |
-13.0 |
-39.1 |
-42.2 |
-43.7 |
-4.2 |
-23.9 |
-10.0 |
-11.9 |
-12.6 |
-28.0 |
-27.4 |
-25.4 |
|
|
B3LYP |
0.3 |
6.4 |
5.2 |
-6.3 |
5.6 |
3.2 |
2.9 |
8.5 |
-0.9 |
-6.2 |
6.1 |
1.8 |
0.6 |
-1.0 |
-2.5 |
2.7 |
1.4 |
0.7 |
|
絕對誤差 |
(unit: kcal/mol) |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
6-311G** |
MP2 |
0.0 |
-10.8 |
-1.2 |
-12.6 |
-3.3 |
-3.3 |
-2.8 |
-15.8 |
-11.7 |
-7.1 |
-4.5 |
-10.3 |
-7.7 |
-8.0 |
-6.5 |
-19.6 |
-13.9 |
-9.4 |
|
|
HF |
0.0 |
-26.3 |
-56.9 |
-29.4 |
-6.3 |
-10.4 |
-13.8 |
-37.7 |
-40.0 |
-41.7 |
-4.5 |
-24.1 |
-9.9 |
-11.9 |
-12.6 |
-28.0 |
-26.5 |
-25.5 |
|
|
B3LYP |
1.5 |
7.7 |
5.2 |
-4.8 |
9.8 |
6.4 |
2.5 |
9.7 |
4.5 |
0.3 |
6.4 |
1.8 |
0.5 |
-0.9 |
-1.9 |
3.6 |
3.5 |
1.8 |
|
MAE (unit: kcal/mol) |
6-31G** |
6-311G** |
|
MP2 |
9.4 |
8.3 |
|
HF |
20.3 |
22.5 |
|
B3LYP |
3.5 |
4.0 |
Electron Affinity(EA): IUPAC definition
X-→X+e-, EA = E(X) - E(X-)
Electron Affinity:
|
H |
(unit: kcal/mol) |
MP2 |
B3LYP |
M062X |
He |
(unit: kcal/mol) |
MP2 |
B3LYP |
M062X |
|
|
6-31G** |
39.43 |
24.1 |
29.8 |
|
6-31G** |
-860.6 |
-829.8 |
-827.8 |
|
|
6-311G** |
10.6 |
4.8 |
0.1 |
|
6-311G** |
-514.6 |
-493.1 |
-482.7 |
|
|
6-31++G** |
3.0 |
20.4 |
13.4 |
|
6-31++G** |
-127.9 |
-117.3 |
-114.4 |
|
|
6-311++G** |
3.6 |
20.0 |
13.3 |
|
6-311++G** |
-116.5 |
-105.9 |
-104.3 |
實驗值:
|
實驗值(kcal/mol) |
|
|
H |
17.4 |
|
He |
-5.0 |
絕對誤差:
My choice:
Hydrogen: B3LYP/6-31++G** or B3LYP/6-311++G**
Helium: 6-31++G** or 6-311++G**
3. Electron Affinity of atoms with atomic number 3~18
實驗值:
|
實驗值(kcal/mol) |
|
|
H |
17.4 |
|
He |
-5.0 |
|
Li |
14.3 |
|
Be |
0.0 |
|
B |
5.5 |
|
C |
29.3 |
|
N |
-1.7 |
|
O |
33.7 |
|
F |
77.0 |
|
Ne |
-6.9 |
|
Na |
12.6 |
|
Mg |
0.0 |
|
Al |
10.5 |
|
Si |
31.9 |
|
P |
17.1 |
|
S |
47.9 |
|
Cl |
83.3 |
|
Ar |
-8.4 |
Reference: Atkins' PHYSICAL CHEMISTRY 10th Ed
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