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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2019	DI-3Pd-i37	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1117.28677355; eV
	12-Feb-2019	sa-PdAg-2223	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-277.44590247; eV
	6-May-2019	DI-3Pd-i38	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1117.46230122; eV
	27-Jun-2023	tsZ-B3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-2015.90754066; Eh
	3-Oct-2019	thf_dostranspf3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G(D,P) SDD GEN	-4021.2318852; Eh
	26-Nov-2021	/Circular_Dichroism CD_Center_of_Cluster_0_(S)	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
	13-Apr-2021	3O-doped-Ni(100)-3x3-CH-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-427.28363485; eV
	3-Oct-2019	thf_dosmet240ph3freq	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G(D,P) SDD GEN	-3425.5631103; Eh
	3-Oct-2019	thf_dosmet240ph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3425.5605606; Eh
	12-Feb-2019	sa-OsRh-2423	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-561.78901552; eV

Results 63851-63860 of 104508 (Search time: 0.035 seconds).