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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Mar-2018	A3	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-633.56368357; eV
	4-Jan-2022	/CH2OH_rotation_isomers/opt TS2prime_anti	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.21615799; Eh
	18-Jul-2018	N2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-109.452344644; Eh
	26-Mar-2018	C7	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	PBE	-	-998.83325746; eV
	26-Mar-2018	TS-A4	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-633.08074786; eV
	16-Jul-2018	/Ru-iPr-OAc-Second_Reaction-BSSE TS-I6-I7	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	sdd; 6-311++g**	-2448.23246930; Eh
	16-Jul-2018	/Ru-iPr-OAc-Second_Reaction-BSSE TS-I4-I5	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	sdd; 6-311++g**	-2448.23971891; Eh
	27-Jun-2023	SP_tsE-G2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1100.7448638; Eh
	30-Sep-2021	/Water/TS_water ch3ooh-sch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-629.146706245; Eh
	26-Mar-2018	A	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE	-	-502.71135114; eV

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