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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	ch3hcooo-o-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-379.603523622; Eh
	4-Sep-2023	bmkSP_I4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	6-311+G(D,P) SDD GENECP	-1060.2330389; Eh
	4-Sep-2023	bmkSP_I5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	6-311+G(D,P) SDD GENECP	-1060.2223798; Eh
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-o-in2o3	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-1111.42503417; eV
	26-Dec-2022	/dispersion_interaction/pro-S Complex_opt	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2511.48946261; Eh
	26-Dec-2022	/dispersion_interaction/pro-S Base_opt	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-371.061775508; Eh
	4-Sep-2023	b3lypSP_I4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1061.4383142; Eh
	18-Jun-2024	/Transition_states/Pd/111 2424-2314+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Zn/0001 HN	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	4-Sep-2023	B3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-869.595431384; Eh

Results 27991-28000 of 103542 (Search time: 0.015 seconds).