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

Search

previous
1
...
1984
1985
1986
1987
1988
1989
1990
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-CH3CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-159.21645210; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-141.56636954; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-136.96030910; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-126.41510219; eV
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3f-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-371.546865650; Eh
	27-Jun-2023	tsE-A3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1670.83503495; Eh
	5-May-2020	Odes-CuₘOₙ-site-10-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1918.02389901; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-OCHCH2-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-176.18325921; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-OCHCH2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-175.07239563; eV
	28-May-2022	/CuAg Cu(100)-3x3-Ag-5-CO-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-154.91149359; eV

Results 19861-19870 of 103542 (Search time: 0.014 seconds).