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

Search

previous
1
...
6
7
8
9
10
11
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Jun-2021	/redCO2 InPd3(100)-CO-hollow-sub-Pd	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-328.35450829; eV
	6-Jun-2021	/redCO2 Pd(111)-In-surf-CO-hcp-2Pd1In	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-338.56142421; eV
	6-Jun-2021	/redCO2 InPd2(010)-COOH-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-256.18618930; eV
	6-Jun-2021	/redCO2 InPd(110)-CO-hollow	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-160.20523132; eV
	21-May-2021	/bulk InPd-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-8.79267384; eV
	6-Jun-2021	/surfaces Pd(111)-In-NSA	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.31016660; eV
	6-Jun-2021	/surfaces InPd3(100)	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-300.27924564; eV
	6-Jun-2021	/redCO2 In(001)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-113.52104661; eV
	21-May-2021	/bulk InPd3-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-80.34400707; eV
	6-Jun-2021	/redCO2 Pd(111)-In-surf-CO-fcc-2Pd1In-fixed-surface	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.77622114; eV

Results 81-90 of 102 (Search time: 0.001 seconds).