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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/solvation//solvation solv hexane	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-107.00680376; eV
	23-Aug-2018	/solvation/no_solv toluene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-92.86922584; eV
	23-Aug-2018	/solvation/no_solv methyl_but_ol+4h	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-97.05949283; eV
	23-Aug-2018	/bulk_opt ni5p4	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-215.27333937; eV
	23-Aug-2018	/solvation/no_solv 1_hexene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-98.55563292; eV
	23-Aug-2018	/bulk_opt ni5p2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-251.56452424; eV
	23-Aug-2018	/bulk_opt ni3p	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-191.41178064; eV
	23-Aug-2018	/bulk_opt ni2p	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-54.02884509; eV
	23-Aug-2018	/ni4p3_ni5p4/methyl_but_ol o_h_breaking1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-925.92420291; eV
	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

Results 21-30 of 314 (Search time: 0.002 seconds).