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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3ooh-sch2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-668.472722342; Eh
	16-Jul-2018	/Ru-iPr-Cl-First_Reaction-BSSE TS-I1-2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	sdd; 6-311++g**	-2371.56542968; Eh
	16-Jul-2018	/Ru-iPr-Cl-Second_Reaction-BSSE TS-I2-I8	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	sdd; 6-311++g**	-2679.95223683; Eh
	16-Jul-2018	/Ru-iPr-Cl-First_Reaction-BSSE TS-1-I1	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	sdd; 6-311++g**	-2371.56869754; Eh
	16-Jul-2018	/Ru-iPr-Cl-Second_Reaction-BSSE 2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	sdd; 6-311++g**	-2371.62558163; Eh
	16-Jul-2018	/Ru-iPr-Cl-Second_Reaction-BSSE I8	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	sdd; 6-311++g**	-2679.96982130; Eh
	16-Jul-2018	/Ru-iPr-Cl-Second_Reaction-BSSE I2	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	sdd; 6-311++g**	-2679.99006765; Eh
	24-Jan-2019	/Migratory_Insertion 3	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1781.1179749; Eh
	16-Jul-2018	/Ru-PMe-OAc-Cl 2m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	sdd; 6-31+g*	-1899.63100088; Eh
	16-Jul-2018	/Ru-PMe-OAc-Cl 1m	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	sdd; 6-31+g*	-1591.26859947; Eh

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