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

Search

previous
1
...
1182
1183
1184
1185
1186
1187
1188
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Aug-2018	Cu(100)-Te-XCOOH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-350.94835702; eV
	23-Aug-2018	/ni4p3_ni5p4/ts_c2h2_PP_site c2h6	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-883.92640699; eV
	2-Aug-2018	MDsnap_dimer2_1180	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2219.37010717; eV
	2-Aug-2018	MDsnap_dimer2_940	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.08148556; eV
	2-Aug-2018	MDsnap_dimer2_960	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.43875999; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(34,35)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-856.54063469; eV
	23-Jul-2018	/Single-atom_Pt_CeO2/Pt-2O Pt++2O_(31,35)	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-856.84670575; eV
	23-Jul-2018	/Pristine_surfaces 3O	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-850.85554632; eV
	23-Jul-2018	/Pristine_surfaces 2O	Daelman, Nathan	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	DFT	-	-851.15724855; eV
	8-Mar-2018	Styrene	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311+G**	-309.616404607; Eh

Results 11841-11850 of 104589 (Search time: 0.01 seconds).