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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Aug-2017	/Solvated_Calculations TS_diss_charge_0	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex	N/A	-	-	-547.59925486; eV
	21-Oct-2016	e1	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
	17-Jan-2019	/L3 1c-OHadduct	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1445.92680308; Eh
	17-Jan-2019	/L4 TS1d-e	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+G*	-1560.45242680; Eh
	17-Jan-2019	/L4 1d	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1560.46221970; Eh
	17-Jan-2019	/L4 1c	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1484.51255292; Eh
	29-Sep-2017	5_e_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-1808.69525247; Eh
	8-May-2017	Ru-32003	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-351.68573593; eV
	18-Apr-2017	/B3LYP-D3 NaF	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-262.236909795; Eh
	16-Jul-2018	PhAcetylene	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++g**	-308.363560795; Eh

Results 5771-5780 of 103083 (Search time: 0.006 seconds).