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

Search

previous
1
...
1676
1677
1678
1679
1680
1681
1682
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-OCCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-407.82941651; eV
	19-Jan-2022	/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-OCCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-427.55302308; eV
	19-Jan-2022	/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-OCCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-421.87020177; eV
	18-Feb-2021	/Dichloromethane Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.263343714; Eh
	30-Jun-2020	i462102	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-197.13716360; eV
	30-Sep-2021	/Water/adducts_water/add_ch3br ch3br-sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-452.053225039; Eh
	5-May-2020	4R-red-OCCO-site-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1872.60892753; eV
	5-May-2020	4T-red-CO3-site-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1864.03944477; eV
	19-Jan-2022	/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-424.18317597; eV
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-415.77057480; eV

Results 16781-16790 of 103542 (Search time: 0.01 seconds).