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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni4p3_ni5p4/methyl_but_ol o_h_breaking2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-924.53016800; eV
	23-Aug-2018	/ni4p3_ni5p4/methyl_but_ol o_h_breaking3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-924.48010660; eV
	23-Aug-2018	/solvation/no_solv 1_hexyne	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-89.65291543; eV
	23-Aug-2018	/ni4p3_ni5p4/methyl_but_ol 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-926.06548762; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_5_6_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-938.53062872; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_4_5_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-939.15615798; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_3_4_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-932.27895306; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_3_4_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-932.53001863; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_2_3_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-932.69836528; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_2_3_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-932.68975671; eV

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