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

Search

previous
1
...
59
60
61
62
63
64
65
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 Ni(711)-CHCH(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-373.85889829; eV
	19-Jan-2022	/benchmark-defects-OH Ni(711)-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-373.58627372; eV
	19-Jan-2022	/benchmark-defects-OH Ni(711)-CH2-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-351.13239535; eV
	19-Jan-2022	/benchmark-defects-OH Ni(711)-CH-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-348.01113872; eV
	19-Jan-2022	/benchmark-defects-OH Ni(711)-OCCH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-339.97988668; eV
	19-Jan-2022	/benchmark-defects-OH Ni(711)-OCCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.32669338; eV
	19-Jan-2022	/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-400.91097285; eV
	19-Jan-2022	/benchmark-defects-OH Ni(711)-CH-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-370.02628379; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CHCH(CH3)2-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-245.82306394; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 1O-doped-Ni(100)-3x3-CH2CH(CH3)2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-444.71245814; eV

Results 611-620 of 648 (Search time: 0.001 seconds).