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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Feb-2022	/Pathway_c4c5_cat TS4	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-4796.26778308; Eh
	25-Jun-2024	/Intermediates/Ir/110 CH2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	4-Sep-2023	TSC1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-869.582776031; Eh
	25-Jun-2024	/Intermediates/Pd/110 HS_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	1-Mar-2022	Pt-3O-1Ce3-35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-856.15742712; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_OMe_Cpstar_II_III TS_OMe_Cpstar_II_III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1318.24211288; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_OMe_Cpstar_II_III/NBO TS_OMe_Cpstar_II_III_nbo	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1318.2421129; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_OMe_Cpstar_II_III TS_OMe_Cpstar_II_III_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1318.5414886; Eh
	27-Jun-2023	Z-A2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1670.85912413; Eh
	27-Jun-2023	tsZ-C3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1556.31361571; Eh

Results 63431-63440 of 104471 (Search time: 0.038 seconds).