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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Jan-2019	/L2 1d	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1410.04411699; Eh
3-Feb-2017	TS3-H2O_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1968.82808174; Eh
3-Feb-2017	TS3-H2O_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; M062X; UFF	-	-983.303119139; Eh
3-Feb-2017	H_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-2045.29984337; Eh
3-Feb-2017	E_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-2045.30787183; Eh
3-Feb-2017	H_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; M062X; UFF	-	-1059.74111348; Eh
3-Feb-2017	A_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-615.630458379; Eh
3-Feb-2017	E_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	ONIOM; M062X; UFF	-	-983.345688212; Eh
3-Feb-2017	A_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-615.796231246; Eh
26-Jan-2017	2c-H	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-992.033585211; Eh

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