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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Jul-2019	6t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311++G* GENECP*	-1440.2759752; Eh
13-Jul-2018	6t	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-2917.29958620; Eh
4-Dec-2019	6TS_(TS6-9)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-31G* 6-31+G* GEN*	-1244.25955430; Eh
19-Apr-2018	7	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-311++G**	-2875.38043431; Eh
5-Nov-2018	7	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-872.32525414; eV
4-Dec-2019	7	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-31G* 6-31+G* GEN*	-1804.51167009; Eh
7-Mar-2023	700-fcc-8layers	Lian, Zan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Ab-Initio Molecular Dynamics	DFT	-	-229.52654052; eV
15-Oct-2018	7_1	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+g(d)	-1304.77994527; Eh
15-Oct-2018	7_1-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06L	6-31+g(d)	-1304.54724558; Eh
15-Oct-2018	7_1-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ROPBE	6-31+g(d)	-1304.38099645; Eh
15-Oct-2018	7_1_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g(d)	-1304.66897164; Eh
15-Oct-2018	7_3	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1304.74759925; Eh
15-Oct-2018	7_3-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1304.50905415; Eh
15-Oct-2018	7_3-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1304.34309893; Eh
15-Oct-2018	7_3_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1304.69890739; Eh
15-Oct-2018	7_5	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1304.77413079; Eh
15-Oct-2018	7_5-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1304.53204715; Eh
15-Oct-2018	7_5-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1304.36799145; Eh
15-Oct-2018	7_5_b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1304.68222857; Eh
25-Nov-2016	/7_membered_lactone/Optimisations Int_1	Bandeira, Nuno	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	-	-1111.16076082; Eh

Showing results 2045 to 2064 of 62999 < previous next >