1017作業

Make corrections to the assignments for the previous weeks and try to insights into the differences in calculations of IE and EA when using various theoretical methods.

IE (unit : kcal/mol)

absolute error	HF/6-31G**	HF/6-311G**	B3LYP/6-31G**	B3LYP/6-311G**	MP2/6-31G**	MP2/6-311G**
H	0.97	0.01	0.31	1.49	0.97	0.01
He	26.43	26.29	6.42	7.75	10.44	10.81
Li	1.41	1.19	5.25	5.22	1.41	1.19
Be	32.05	29.38	6.26	4.77	15.54	12.63
B	10.69	6.33	5.59	9.81	9.00	3.30
C	12.56	10.38	3.25	6.14	7.46	3.33
N	13.00	13.83	2.93	2.46	2.47	2.75
O	37.16	37.66	8.48	9.67	15.62	15.76
F	42.21	40.04	0.87	4.46	14.13	11.72
Ne	43.68	41.72	6.22	0.33	9.82	7.11
Na	4.23	4.52	6.12	6.45	4.23	4.52
Mg	24.07	24.10	1.83	1.79	10.28	10.29
Al	9.99	9.88	0.61	0.55	7.91	7.69
Si	11.93	11.86	1.00	0.89	8.29	8.04
P	12.61	12.59	2.51	1.91	6.94	6.48
S	27.99	28.00	2.69	3.62	20.31	19.56
Cl	27.42	26.50	1.39	3.46	15.50	13.85
Ar	25.39	25.49	0.69	1.83	9.55	9.40
Mean absolute error	20.21	19.43	3.47	4.03	9.44	8.25

EA (unit : kcal/mol)

absolute error	B3LYP/6-31G**	B3LYP/6-311G**	B3LYP/6-31+G**	B3LYP/6-311+G**	MP2/6-31G**	MP2/6-311G**	MP2/6-31+G**	MP2/6-311+G**	M062X/6-31G**	M062X/6-311G**	M062X/6-31+G**	M062X/6-311+G**
Li	10.59	4.47	1.62	1.38	18.64	10.69	8.53	7.68	12.06	5.44	2.81	2.30
Be	22.77	5.44	6.18	6.31	33.76	14.20	3.72	2.71	29.02	11.47	0.90	1.02
B	31.41	12.86	14.07	2.90	39.69	19.74	7.68	6.08	35.22	15.64	2.28	1.37
C	30.36	16.41	2.31	2.29	34.50	20.55	6.39	4.82	30.10	15.63	1.64	0.31
N	33.43	25.84	4.79	4.68	52.57	47.09	18.49	18.89	38.32	31.17	4.20	4.23
O	38.65	30.11	3.71	3.41	47.68	43.42	8.62	10.61	38.96	31.18	3.58	3.54
F	54.24	36.06	2.58	1.96	53.75	41.35	0.02	3.70	52.77	35.94	4.98	5.21
Ne	981.42	785.63	129.91	124.15	1040.18	838.25	144.31	141.16	983.40	791.18	135.19	127.56
Na	2.38	2.35	1.11	0.85	11.24	9.91	6.77	6.53	3.32	2.78	0.38	0.42
Mg	8.13	4.56	3.86	4.06	13.83	9.99	1.98	1.70	13.58	9.30	0.42	0.27
Al	9.20	4.57	1.71	1.09	14.99	11.06	8.52	7.82	12.00	7.11	4.34	4.14
Si	10.21	6.45	1.39	1.45	14.48	11.82	7.35	7.33	11.18	7.36	3.52	3.32
P	10.63	2.78	3.66	3.79	31.74	19.13	18.16	17.99	11.66	0.88	1.09	1.36
S	9.81	2.27	2.73	2.69	25.79	14.94	14.56	14.63	9.84	0.78	0.69	0.72
Cl	10.53	1.12	2.30	2.56	20.77	11.07	9.86	9.64	9.20	1.06	1.28	1.70
Ar	308.73	250.88	37.61	44.97	331.63	282.78	47.91	56.24	307.43	248.57	37.89	46.69
Mean absolute error	98.28	74.49	13.72	13.03	111.58	87.87	19.56	19.84	99.88	75.97	12.82	12.76

對於B3LYP和MP2理論，計算游離能的誤差相對於計算電子親和力都比較小，但也可以藉由改變不同理論和基底函數，讓計算電子親和力的誤差減小。

瀏覽數:

友善列印