林昶廷-第3週作業0926

1.Please use ChatGPT to explore the two questions about computational chemistry knowledge ( except homework )

2.Use Gaussian、 Spartan or WebMO to calculate the ionization energy of atoms with atomic number 1~18, by using HF、B3LYP and MP2 theoretical methods with 6-31G** and 6-311G** basis set, and do some simple statistical analysis.

ionization energy(IE) =A-->A⁺ +e^-

游離能 Unit: eV

原子序	HF/6-31G**	HF/6-311G**	B3LYP/6-31G**	B3LYP/6-311G**	MP2/6-31G**	MP2/6-311G**	Expt eV
H	13.6	13.6	13.6	13.7	13.6	13.6	13.6
He	23.4	23.4	24.9	24.9	24.1	24.1	24.6
Li	5.3	5.3	5.6	5.6	5.3	5.3	5.4
Be	7.9	8.0	9.0	9.1	8.6	8.8	9.3
B	7.8	8.0	8.5	8.7	7.9	8.2	8.3
C	10.7	10.8	11.4	11.5	10.9	11.1	11.3
N	14.0	13.9	14.7	14.6	14.4	14.4	14.5
O	12.0	12.0	14.0	14.0	12.9	12.9	13.6
F	15.6	15.7	17.4	17.6	16.8	16.9	17.4
Ne	19.7	19.7	21.3	21.6	21.1	21.3	21.6
Na	5.0	4.9	5.4	5.4	5.0	4.9	5.1
Mg	6.6	6.6	7.7	7.7	7.2	7.2	7.7
Al	5.6	5.6	6.0	6.0	5.6	5.7	6.0
Si	7.6	7.6	8.1	8.1	7.8	7.8	8.2
P	9.9	9.9	10.4	10.4	10.2	10.2	10.5
S	9.1	9.1	10.5	10.5	9.5	9.5	10.4
Cl	11.8	11.8	13.0	13.1	12.3	12.4	13.0
Ar	14.7	14.7	15.8	15.8	15.3	15.4	15.8

Absolute Error Unit:eV

原子	HF/6-31G**	HF/6-311G**	B3LYP/6-31G**	B3LYP/6-311G**	MP2/6-31G**	MP2/6-311G**
H	0.04	0.00	-0.01	-0.06	0.04	0.00
He	1.15	1.14	0.28	0.34	0.45	0.47
Li	0.06	0.05	0.23	0.23	0.06	0.05
Be	1.39	1.27	0.27	0.21	0.67	0.55
B	0.46	0.27	0.24	0.42	0.39	0.14
C	0.54	0.45	0.14	0.27	0.32	0.14
N	0.56	0.60	0.13	0.11	0.11	0.12
O	1.61	1.63	0.37	0.42	0.68	0.68
F	1.83	1.74	0.04	0.19	0.61	0.51
Ne	1.89	1.81	0.27	0.01	0.43	0.31
Na	0.18	0.20	0.27	0.28	0.18	0.20
Mg	1.04	1.05	0.08	0.08	0.45	0.45
Al	0.43	0.43	0.03	0.02	0.34	0.33
Si	0.52	0.51	0.04	0.04	0.36	0.35
P	0.55	0.55	0.11	0.08	0.30	0.28
S	1.21	1.21	0.12	0.16	0.88	0.85
Cl	1.19	1.15	0.06	0.15	0.67	0.60
Ar	1.10	1.11	0.03	0.08	0.41	0.41
MAE	0.88	0.84	0.15	0.17	0.41	0.36

Conclusion: according to the results data,We can see B3LYP with 6-31G** and 6-311G**,both have lower error values,so it should be the best mthode

Reference:Computational Chemistry Comparison and Benchmark DataBase

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