ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
2
3
4
5
...
32
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/bulk_opt nip3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-183.92726302; eV
	23-Aug-2018	/bulk_opt nip2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-69.93012081; eV
	23-Aug-2018	/bulk_opt nip	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.74163866; eV
	23-Aug-2018	/ni4p3_ni5p4/methyl_but_ol 8	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-925.03479573; eV
	23-Aug-2018	/ni4p3_ni5p4/methyl_but_ol 9	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-925.98414261; eV
	23-Aug-2018	/solvation//solvation solv methyl_but_ol+2h	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-88.76474445; eV
	23-Aug-2018	/solvation//solvation solv methyl_but_ol	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-79.83601664; eV
	23-Aug-2018	/solvation//solvation solv 1_hexene	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-98.60625009; eV
	23-Aug-2018	/solvation//solvation solv h2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-6.78387209; eV
	23-Aug-2018	/solvation//solvation solv c2h6	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-40.57885096; eV

Results 11-20 of 314 (Search time: 0.001 seconds).