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

Search

previous
1
...
2677
2678
2679
2680
2681
2682
2683
...
9377
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom21_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0897933; Eh
	6-Sep-2024	/BP86/Ta Ta06O19-3H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	25-Jun-2024	/Intermediates/Pd/100 C4H9NO_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-323.18026706; eV
	25-Jun-2024	/Intermediates/Ni/110 C4H9N_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2902-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.18489504; eV
	16-Feb-2021	/CO2-adsorption CO₂-ref-au-H2O-CO2-t-2901-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1402.31308672; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2936-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.66948192; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2953-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.25422286; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2901-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.63882079; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2961-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1424.95639910; eV

Results 26791-26800 of 93762 (Search time: 0.017 seconds).