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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Jul-2020	NTs	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GENECP*	-874.159159797; Eh
	24-Apr-2020	schottky-defect_schot-sub2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-3713.68166312; eV
	23-Feb-2021	naked_SAC_C2H4-H2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1946.74302369; eV
	26-Nov-2019	Additional documents	García Muelas, Rodrigo	-	-	-	-	-	-	-	-
	30-Jun-2020	i351103	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-177.61563830; eV
	30-Jun-2020	g342108	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-54.39115890; eV
	27-Jun-2023	SP_tsA4b-Z	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2132241; Eh
	27-Jun-2023	SP_Z-F4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.3691005; Eh
	27-Jun-2023	tsE-C2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1556.31172295; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-c6h5-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2508.70203289; Eh

Results 33401-33410 of 104515 (Search time: 0.034 seconds).