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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Oct-2018	a_6_freq	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g(d)	-1400.49431067; Eh
	15-Oct-2018	a_2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1400.49389568; Eh
	15-Oct-2018	a_6_	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1400.49431067; Eh
	15-Oct-2018	TS2_6	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+g(d)	-1362.20918379; Eh
	15-Oct-2018	TS2_4	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+g(d)	-1362.20939174; Eh
	15-Oct-2018	5_6	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1247.70435367; Eh
	15-Oct-2018	TS2_2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+g(d)	-1362.21427230; Eh
	15-Oct-2018	4_4	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1362.24311850; Eh
	23-Jul-2018	/1butene/Pd/100/8H C4H9TtoC4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-292.88678976; eV
	23-Jul-2018	/1butene/Pd/100/8H C4H8toC4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-293.00892292; eV

Results 13551-13560 of 104583 (Search time: 0.01 seconds).