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

Search

previous
1
...
2154
2155
2156
2157
2158
2159
2160
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Aug-2018	/ni4p3_ni5p4/ts_c2h2_PP_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	-	-882.84274806; eV
	8-May-2017	Ru-33304	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-376.16758336; eV
	23-Aug-2018	/ni4p3_ni5p4/h2 7	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-850.93444976; eV
	8-May-2017	Ru-6-07	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-343.92750271; eV
	8-May-2017	Pt-2314	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-319.40526078; eV
	9-Nov-2018	/vacuum/complexes ofenopdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-701.134884889; Eh
	23-Jul-2018	/1butene/Ni/111/9H C4H9TtoC4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-334.06081099; eV
	23-Jul-2018	/1butene/Ni/111/9H C4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-335.31045482; eV
	8-May-2017	Pt-4-42	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	-	-	-318.53137854; eV
	23-Jul-2018	/1butene/Ni/111/9H C4H8toC4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-333.63049258; eV

Results 21561-21570 of 104508 (Search time: 0.013 seconds).