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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Feb-2017	TS2_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1968.78699666; Eh
3-Feb-2017	TS3_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1968.82808174; Eh
3-Feb-2017	TS1_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; M062X; UFF	-	-983.264095149; Eh
3-Feb-2017	D_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	ONIOM; M062X; UFF	-	-983.351838610; Eh
3-Feb-2017	Water_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-76.4253004768; Eh
3-Feb-2017	C_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1352.92390868; Eh
21-Oct-2016	b5	García Muelas, Rodrigo	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-
29-Jul-2024	SP_TS2_SM11	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1284.5789277; Eh
29-Jul-2024	SP_TSA2biso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1321.3910774; Eh
29-Jul-2024	SP_F3-flat	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1090.2834794; Eh

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