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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-May-2017	/C2H4_oxidation/10 initial	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-923.82658782; eV
	9-Oct-2017	ethylenediamine-on-Au(100)_	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-314.10077393; eV
	9-Oct-2017	pyrazine-on-Au(110)_	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-322.11123205; eV
	9-Oct-2017	pyridine-on-Au(111)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-324.94436048; eV
	29-Sep-2017	9_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-2528.74630347; Eh
	18-Apr-2017	/B3LYP-D3 Int1_2_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-962.130822835; Eh
	9-May-2017	/C2H4_chlorination/3 final	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-914.62803150; eV
	9-May-2017	/C2H4_chlorination/1 final	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-914.41992707; eV
	9-May-2017	/C2H4_oxidation/6 final	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-918.95823652; eV
	9-Oct-2017	porphine-on-Au(111)_	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-662.74461533; eV

Results 1241-1250 of 2450 (Search time: 0.001 seconds).