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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2019	/Gas_Opt/M06_2X/TS1 TS1	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311G**	-1501.81137603; Eh
	30-Jan-2019	/Gas_Opt/M06_2X/TS1/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311G**	-1501.8821659; Eh
	30-Jan-2019	/Gas_Opt/M06_2X/Reactants/Iodide Iodide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-11.4192618474; Eh
	30-Jan-2019	/Gas_Opt/M06_2X/TS2 TS2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311G**	-1690.42452263; Eh
	30-Jan-2019	/Gas_Opt/M06_2X/TS3 TS3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311G**	-1690.40908375; Eh
	8-Jun-2020	/2,4-TDA_to_MC2 TS2	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1335.19521056; eV
	30-Jan-2019	/Gas_Opt/M06_2X/TS_isom/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311G**	-1690.474025; Eh
	30-Jan-2019	/Gas_Opt/M06_2X/TS2/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311G**	-1690.479986; Eh
	30-Jan-2019	/Gas_Opt/M06_2X/TS3/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311G**	-1690.4719557; Eh
	30-Jan-2019	/Gas_Opt/wB97XD/FC/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311G**	-1679.387593; Eh

Results 19871-19880 of 104510 (Search time: 0.012 seconds).