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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Nov-2021	/CO2-protonation Au(111)-3sqrt3x3sqrt3-Li-3H2O-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-409.80065982; eV
	2-Nov-2021	/CO2-protonation Au(111)-3sqrt3x3sqrt3-Nd-3H2O-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-406.85705028; eV
	2-Nov-2021	/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Nd-3H2O-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-388.02242983; eV
	20-Nov-2021	ph3ZrCl5-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2691.66846559; Eh
	20-Nov-2021	aq-ph3incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1265.3706925; Eh
	20-Nov-2021	aq-ph3oso3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-659.0529585; Eh
	20-Nov-2021	ph3pdph3-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G SDD GENECP*	-814.273678073; Eh
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_28_31_32_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.68380269; eV
	11-Feb-2022	TpBr3CuNH_Si_s_v4_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8784902; Eh
	11-Feb-2022	TpBr3CuNH_Si_s_v3_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8874829; Eh

Results 63001-63010 of 104471 (Search time: 0.043 seconds).