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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Mar-2018	c6_T	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	6-311+G**	-1468.40409295; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-389.142715950; Eh
	8-May-2019	/MnN4 MnN4-CO2H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-678.81222256; eV
	18-Sep-2019	/F2F_20th-September-2019_ETH/au_metal_ads TDA_ads_Au_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-348.56255835; eV
	23-Jul-2018	/Pristine_surfaces 4O	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-850.46366733; eV
	13-Apr-2023	/hydride-formation Pd(111)-(3x3)-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-233.05293514; eV
	27-Jun-2023	prodA-E	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-1074.09358179; Eh
	23-Mar-2018	L5b_S1_DMM_olefin_endo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.98947750; Eh
	23-Mar-2018	L5b_S1_DMM_olefin_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3759.00816368; Eh
	23-Mar-2018	L5b_S1_DMM_olefin_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-3758.99541755; Eh

Results 13821-13830 of 103542 (Search time: 0.011 seconds).