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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Jan-2017	TS3c-d	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+G*	-918.408317249; Eh
26-Jan-2017	2b-2H	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-992.212731843; Eh
26-Jan-2017	3a	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-843.328432871; Eh
17-Jan-2019	/L2 1e	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1410.06865984; Eh
3-Feb-2017	TS1-H2O_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-2045.23493578; Eh
3-Feb-2017	TS1-H2O_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	ONIOM; M062X; UFF	-	-1059.67291675; Eh
3-Feb-2017	C_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-1352.98288875; Eh
26-Jan-2017	TS1d-e	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+G*	-1331.38744399; Eh
26-Jan-2017	1d	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1331.40370840; Eh
17-Jan-2019	/L2 1c-OHadduct	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1410.03311756; Eh

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