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

Search

previous
1
...
306
307
308
309
310
311
312
...
10309
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	ol-PtAg-2521	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-294.25448195; eV
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-359.80162325; eV
	8-May-2017	Ru-3-33	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-362.41646695; eV
	29-Feb-2016	Scan3b-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3792.32818831; Eh
	29-Feb-2016	FCb-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2464.24300012; Eh
	29-Feb-2016	FCb-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-2464.18546836; Eh
	8-Jun-2020	/DMC_dissociation DMC_ads	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1248.42314084; eV
	23-Aug-2018	/solvation/no_solv c2h6	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-40.56938139; eV
	28-Nov-2017	ol-PtRu-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-345.34330909; eV
	12-Feb-2019	ol-PdCu-2324	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-266.40147574; eV

Results 3081-3090 of 103083 (Search time: 0.005 seconds).