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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2018	L5c_S1_DMM_TS_exo_S_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.95952759; Eh
	23-Mar-2018	L5c_S1_DMM_TS_endo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.96161329; Eh
	23-Mar-2018	L5c_S1_DMM_TS_exo_trans	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.95720645; Eh
	23-Mar-2018	L5b_S2_allyl_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G; lanl2dz*	-2917.83487684; Eh
	23-Mar-2018	L5c_S1_DMM_TS_endo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.96202316; Eh
	23-Mar-2018	L5c_S1_DMM_TS_endo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.95966905; Eh
	8-Nov-2018	/water/complexes aq-nhcfeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-803.5728153; Eh
	23-Mar-2018	L5c_S1_DMM_TS_exo_S	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-
	3-Aug-2018	Cu(110)-Te-XCO₂	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-128.75981071; eV
	23-Mar-2018	L5c_S1_DMM_TS_exo	Biosca, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G; lanl2dz*	-3758.96184958; Eh

Results 11931-11940 of 104589 (Search time: 0.009 seconds).