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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Nov-2022	L1CuCl	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-961.308976882; Eh
10-Nov-2022	NaCl	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-622.558657746; Eh
10-Nov-2022	B2pin2	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P)	-508.031060965; Eh
10-Nov-2022	TS1	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	GENECP	-1222.04045268; Eh
10-Nov-2022	2	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-912.350058418; Eh
10-Nov-2022	2A	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1920.17485634; Eh
10-Nov-2022	3	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1222.09902060; Eh
10-Nov-2022	3A	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1920.21211319; Eh
10-Nov-2022	3_	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1222.08888454; Eh
10-Nov-2022	1A	Liu, Lin	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	GENECP	-1353.64779350; Eh

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