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

Search

previous
1
...
1000
1001
1002
1003
1004
1005
1006
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-ph3incl2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1265.3706925; Eh
	28-Nov-2017	ol-AgCo-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-195.47897227; eV
	28-Nov-2017	ol-AgCd-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-114.30587710; eV
	28-Nov-2017	ol-AgCo-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-172.85648590; eV
	28-Nov-2017	ol-AgFe-0000	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-177.38517893; eV
	1-Dec-2017	C2H4-Pd(111)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-175.56063660; eV
	1-Dec-2017	H2-Pd(111)	Shahrokhi, Masoud	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-150.14850874; eV
	11-Feb-2016	Pd4	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-1604.358265; eV
	12-Feb-2019	sa-CdOs-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-55.16006012; eV
	18-Sep-2019	ads_rol1_din2-Pt-ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2018.10350732; eV

Results 10021-10030 of 103542 (Search time: 0.008 seconds).