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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	MDsnap_trimer1_1360	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.40562619; eV
	13-Jul-2018	/M06_calculations bh_HOAc	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-229.041449914; Eh
	11-Apr-2021	/Diels_Alder ts-ma9-bq-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-960.567286055; Eh
	27-Jun-2023	SP_A4-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2362098; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-subsurf-t-ZnZrOx-1vac m3-t-ZnZrOx-vac-s-10	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.02016257; eV
	30-Sep-2021	/Water/TS_water ch3och3-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-166.577376179; Eh
	8-May-2019	/MnN4-O MnN4-O-CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-673.54441457; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/Ag_metal_ads MC2_ads_Ag_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-534.66147529; eV
	6-Aug-2020	/workfunctions Cu	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-128.53168517; eV
	13-Jul-2018	/M06_calculations bh_c5_O2_T	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G**	-1620.80162076; Eh

Results 12261-12270 of 104079 (Search time: 0.008 seconds).