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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/PaperStructures/Solvation/dlpno/vacuum NButylamine	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVTZ; AutoAux	-212.39929944; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS_isom TS_isom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311G**	-1691.30004445; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS2 TS2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-311G**	-1691.30756169; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311G**	-1502.64499749; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-311G**	-1691.30073336; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS_isom/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311G**	-1691.3604835; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311G**	-1691.3609218; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/TS3/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311G**	-1691.3628052; Eh
	30-Jan-2019	/Gas_Opt/M06_2X/CC/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-499.594888; Eh
	30-Jan-2019	/Gas_Opt/M06_2X/Int1 Int1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G**	-1501.84763915; Eh

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