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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Oct-2017	pyrrole_on_Au(100)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-311.87719575; eV
	9-Oct-2017	aniline-on-Au(111)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-342.20418109; eV
	9-Oct-2017	pyridine-on-Au(100)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-320.60770352; eV
	29-Sep-2017	TSminor_d_phenyl	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3829.50736302; Eh
	29-Sep-2017	5_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	lanl2dz; 6-31+g(d)	-2528.91819204; Eh
	1-Dec-2016	/intermediateds 11_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-664.10694727; eV
	1-Dec-2016	/intermediateds 27_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-657.41836135; eV
	1-Dec-2016	/intermediateds 11_r	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-663.56288627; eV
	16-Oct-2017	hsls-KCoFe(CN)6_HSE03-13	Hegner, Franziska Simone	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Single point	-	-	-545.96969508; eV
	9-May-2017	/VCM_chlorination/17 final	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-917.03266654; eV

Results 6021-6030 of 106051 (Search time: 0.006 seconds).