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

Search

previous
1
...
2246
2247
2248
2249
2250
2251
2252
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2017	Pd-4-47	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-276.06789263; eV
	8-May-2017	Ru-9-20	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-336.02851423; eV
	2-Aug-2018	MDsnap_trimer2_580	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2225.37517369; eV
	12-Feb-2019	sa-CdRu-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-53.81257961; eV
	23-Jul-2018	/trans2butene/Pd/111/1H C4H8toC4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-294.11815799; eV
	8-Nov-2018	/water/complexes aq-piridinaincl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1170.5580775; Eh
	2-Aug-2018	MDsnap_trimer2_540	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2224.19245221; eV
	23-Jul-2018	/trans2butene/Pd/100/8H C4H8	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-293.57792522; eV
	16-May-2018	MECH_TS2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	PBE	-	-2073.40760990; eV
	16-May-2018	MECH_c6	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	PBE	-	-2077.08842392; eV

Results 22481-22490 of 104508 (Search time: 0.015 seconds).