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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Nov-2017	ss-IrRe-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-489.50374620; eV
8-May-2017	Ru-4-12	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	-	-	-359.31027172; eV
18-Oct-2017	/2V/V_Oxidation/V2_O2_OH/Freq Freq	González Fabra, Joan	ADF; 2016	Single point Minimum	DFT	TZ2P	-
18-Oct-2017	/2V/V_Oxidation/V2_O2_OH V2_O2_OH	González Fabra, Joan	ADF; 2016	Geometry optimization	DFT	TZ2P	-
18-Oct-2017	/2V/V2_OH_Ens V2_OH_Ens	González Fabra, Joan	ADF; 2016	Geometry optimization	DFT	TZ2P	-
18-Oct-2017	/2V/V2_OH_Ens/Freq Freq	González Fabra, Joan	ADF; 2016	Single point TS	DFT	TZ2P	-
2-Aug-2018	MDsnap_trimer2_1680	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.63646332; eV
28-Nov-2017	ss-IrPt-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-382.26281181; eV
23-Aug-2018	/solvation/no_solv h2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-6.77537824; eV
28-Nov-2017	ss-IrPd-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-360.55697861; eV

Results 2981-2990 of 103440 (Search time: 0.005 seconds).