林奕諄-第四週作業

1.Please use ChatGPT to explore one question about computational chemistry knowledge and follow up with further inquiries about any unfamiliar terms ( except homework )

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2.Use Gaussian、 Spartan or WebMO to calculate the Electron Affinity of atoms with atomic number Hydrogen and Helium, by using B3LYP、MP2 and M062X theoretical methods with 6-31G**、6-311G**、6-31++G** and 6-311++G** basis set, and do some simple statistical analysis.

Reference of Electron Affinity : Atkins' PHYSICAL CHEMISTRY

Experimental values of Electron Affinity (unit : kcal / mol )
H	He	Li	Be	B	C	N	O	F	Ne	Na	Mg	Al	Si	P	S	Cl	Ar
17.4	-5.0	14.3	0	5.5	29.3	-1.7	33.7	77	-6.9	12.6	0.0	10.5	31.9	17.1	47.9	83.3	-8.4

Electron Affinity of Hydrogen (unit : kcal / mol )
experimental value	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**
17.4	-24.1	4.8	20.5	20.0	-39.4	-10.6	3.0	3.6	-29.8	-0.1	13.4	13.3
absolute error	-41.5	-12.6	3.1	2.6	-56.8	-28.0	-14.4	-13.8	-47.2	-17.5	-4.0	-4.1

029

Electron Affinity of Helium (unit : kcal / mol )
experimental value	B3LYP 6-31G**	B3LYP 6-311G**	B3LYP 6-31++G**	B3LYP 6-311++G**	MP2 6-31G**	MP2 6-311G**	MP2 6-311G**	MP2 6-31++G**	M062X 6-31G**	M062X 6-311G**	M062X 6-31++G**	M062X 6-311++G**
-5.0	-829.9	-493.2	-117.4	-106.0	-860.6	-514.7	-127.9	-116.6	-827.9	-482.7	-114.5	-104.4
absolute error	-824.9	-488.2	-112.4	-101.1	-855.6	-509.7	-122.9	-111.6	-822.9	-477.7	-109.5	-99.4

028

3.Use Gaussian、 Spartan or WebMO to calculate the Electron Affinity of atoms with atomic number 3~18, by using B3LYP、MP2 and M062X theoretical methods with 6-31G**、6-311G**、6-31+G** and 6-311+G** basis set, and do some simple statistical analysis.

030

There is lots of errors for Neon, Sulfur, Chlorine, and Argon, so I remoed them.

031

B3LYP / 6-31+G** and B3LYP / 6-311+G** have better results.

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