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
9-Jun-2020	/Methylations MeTDA2_ads	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1336.71142080; eV
28-Nov-2017	ss-IrPd-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-371.13043674; eV
28-Nov-2017	ss-IrRh-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-399.67610213; eV
12-Feb-2019	ol-RuAu-2512	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-399.02342715; eV
18-Oct-2017	/Reactants/V_BP V_BP	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-
18-Oct-2017	/Reactants/V_Oh V_Oh	González Fabra, Joan	ADF; 2016	Geometry optimization TS	DFT	TZ2P	-
18-Oct-2017	/Radical/Rad2 Rad2	González Fabra, Joan	ADF; 2016	Geometry optimization TS	DFT	TZ2P	-
18-Oct-2017	/Reactants/Diol Diol	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-
18-Oct-2017	/Reactants/H2O H2O	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-
18-Oct-2017	/Reactants/O2 O2	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-

Results 2961-2970 of 103812 (Search time: 0.007 seconds).