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

Search

previous
1
...
2069
2070
2071
2072
2073
2074
2075
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2017	ol-CuAu-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-196.20963149; eV
	28-Nov-2017	ol-CuFe-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-230.51488416; eV
	8-May-2017	Pt-4-25	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-324.75392705; eV
	8-May-2017	Ru-9-17	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-343.39490323; eV
	23-Jul-2018	/Isobutene/Ni/111/9H C4H9NTtoC4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-347.00445891; eV
	8-Nov-2018	/water/complexes aq-scnhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-667.7283564; Eh
	8-May-2017	Ru-32303	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-373.05465236; eV
	23-Jul-2018	/Isobutene/Pd/100/1H C4H9T+HtoC4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-281.88239765; eV
	23-Jul-2018	/Isobutene/Pd/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	-	-282.63518639; eV
	18-Sep-2019	screen_PtCl-epo	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2018.61018846; eV

Results 20711-20720 of 104510 (Search time: 0.012 seconds).