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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3cl-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1461.93742990; Eh
	6-Aug-2020	/freq/intermediates/Cu/CHF fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-150.03283295; eV
	6-May-2019	CP-3Pd-i39	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1112.40527366; eV
	6-May-2019	CP-3Pd-i38	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1113.11745022; eV
	26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_7_(S)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
	25-Jun-2024	/Intermediates/Pt/100 C8H6S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-378.09725623; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S19 S19	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1712.62724020; Eh
	3-Oct-2019	wat_set_Brpdpf3cis	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3340.39551958; Eh
	3-Oct-2019	wat_set_Brpdpf3trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3340.39518749; Eh
	9-Jan-2026	/redCO2 Ag(111)-(3x3)-Bmim+	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-234.78577909; eV

Results 34411-34420 of 103542 (Search time: 0.024 seconds).