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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Sep-2018	2_Cl_uncappedO_fcO_X_ethane_Cladd_TS	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Frequencies	PBE+U	-	-1255.17963165; eV
	17-Sep-2018	3_Cl_uncappedO_ethyl_chloride_Hstrip_Initial	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	PBE+U	-	-1247.77396714; eV
	17-Sep-2018	7a_Br_fcO_ethyl_brominde_Hstrip_Initial	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	PBE+U	-	-1248.67945884; eV
	17-Sep-2018	7a_Br_fcO_ethyl_brominde_Hstrip_Final	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	PBE+U	-	-1247.40861128; eV
	17-Sep-2018	1a_Cl_fcO_ethane_Hstrip_Initial	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	PBE+U	-	-1255.27033237; eV
	17-Sep-2018	3b_Cl_Cl_ethyl_chloride_Hstrip_Final	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	PBE+U	-	-1254.63833036; eV
	17-Sep-2018	4_Cl_uncappedO_fcO_X_ethyl_chloride_Clstrip_TS	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Frequencies	PBE+U	-	-1247.19259606; eV
	17-Sep-2018	3_Cl_uncappedO_ethyl_chloride_Hstrip_Final	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	PBE+U	-	-1248.15218457; eV
	17-Sep-2018	3b_Cl_Cl_ethyl_chloride_Hstrip_Initial	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	PBE+U	-	-1255.78264594; eV
	17-Sep-2018	7b_Br_Br_ethyl_bromide_Hstrip_Initial	Scharfe, Matthias	vasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complex	Geometry optimization	PBE+U	-	-1254.62043320; eV

Results 1-10 of 48 (Search time: 0.002 seconds).