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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(111)-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-192.74917816; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TS_Br_Cpstar_II_III/NBO TS_Br_Cpstar_II_III_nbo	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1216.3212471; Eh
	27-Jun-2023	smB-Z	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-1419.11172020; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSIV_V TSIV_V_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1512.7873072; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/IV IV_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1512.8095556; Eh
	12-Aug-2021	/redCO2 Cu(111)-SnO3-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-222.88666761; eV
	12-Aug-2021	/redCO2 Cu(111)-1Sn-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-198.49756273; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S9 S9	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1688.47646000; Eh
	27-Jun-2023	SP_E-C3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1556.7284784; Eh
	27-Jun-2023	tsCrotjp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2215.00090483; Eh

Results 62851-62860 of 104471 (Search time: 0.044 seconds).