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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2022	/Au_vacancies Au(5210)_1vac_b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-171.00063995; eV
	6-Sep-2022	/Au_vacancies Au(520)_1vac_a	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-170.96259573; eV
	16-Sep-2022	/Retention/MECP5trans MECP5trans	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	LANL2DZ 6-31G*	-
	16-Feb-2023	/M_S_din6_as_c3_124/Fe_S_din6_as_c3_124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.88532106; eV
	16-Sep-2022	/Retention i5-Cl-trans-s-1	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G GENECP*	-3569.06793514; Eh
	16-Sep-2022	/Cationic_system TS45-+-oss-2	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	LANL2DZ 6-31G GENECP*	-3069.30832395; Eh
	16-Sep-2022	/Cl_system i4-Cl-t-freq	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-3220.01997259; Eh
	16-Sep-2022	/Cl_system TS45-Cl-s-c	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G GENECP*	-3529.66943279; Eh
	16-Sep-2022	/Cl_system i4-Cl-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G GENECP*	-3220.01997259; Eh
	16-Sep-2022	/MECP/MECP5/Cl SP-MECP5-Cl-3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G* GENECP*	-3530.497765; Eh

Results 22501-22510 of 101953 (Search time: 0.016 seconds).