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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Aug-2021	/XPS XPS-Cu(100)-1Sn-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-191.59889401; eV
	11-Feb-2022	/Pathway_c4c5_cat C1_Al	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.30521672; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/II_Br_Cpstar II_Br_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1216.35413676; Eh
	25-Jun-2024	/Intermediates/Rh/100 C4H10N2_17	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-416.63660146; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/IV IV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1512.52926001; Eh
	27-Jun-2023	SP_tsE-A3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2085857; Eh
	27-Jun-2023	SP_Z-A4b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2430541; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/II_Me_Cpstar II_Me_Cpstar_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1243.3679806; Eh
	12-Aug-2021	/redCO2 Cu(111)-SnO3-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.50201652; eV
	12-Aug-2021	/redCO2 Cu(100)-1Sn-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-196.24392500; eV

Results 63401-63410 of 104471 (Search time: 0.041 seconds).