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

Search

previous
1
...
1990
1991
1992
1993
1994
1995
1996
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2017	ss-RhRu-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-364.83799306; eV
	28-Nov-2017	ss-RuAu-0000	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-336.00580353; 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
	9-Nov-2018	/vacuum/complexes omerhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-607.283768111; Eh
	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 9	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-925.98414261; eV
	28-Nov-2017	ss-RuAg-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-337.82238439; eV
	8-May-2017	Ru-6-11	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	-	-	-351.74918079; eV
	23-Jul-2018	/Isobutene/Pt/100/1H C4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-314.98886703; eV
	23-Jul-2018	/Isobutene/Pt/100/1H C4H8toC4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-311.05672652; eV

Results 19921-19930 of 104510 (Search time: 0.012 seconds).