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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	9-Oct-2017	porphine-on-Au(110)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-833.56833829; eV
	9-Oct-2017	pyridine-on-Au(110)_	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-327.24156995; eV
	29-Sep-2017	TSmajor_d_phenyl	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3829.51572130; Eh
	29-Sep-2017	7major_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	lanl2dz; 6-31+g(d)	-3947.42424765; Eh
	29-Sep-2017	6minor_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UwB97XD	lanl2dz; 6-31+g(d)	-3947.55526035; Eh
	29-Sep-2017	8_Me	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UwB97XD	lanl2dz; 6-31+g(d)	-2528.82745763; Eh
	8-May-2017	Ru-33313	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-376.42907246; eV
	16-Oct-2017	lsls-KCoFe(CN)6+H2O_HSE03-13	Hegner, Franziska Simone	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Single point	-	-	-567.81949966; eV

Results 1231-1240 of 2450 (Search time: 0.001 seconds).