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

Search

previous
1
...
7215
7216
7217
7218
7219
7220
7221
...
10430
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom25_nox2_w5_HLT_B3LYP_631_nodisp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1029.4397636; Eh
	6-Sep-2024	/PBE/Mo Mo06O27-13H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	6-Sep-2024	/PBE/Mo Mo07O24-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	6-Sep-2024	/PBE/Mo Mo06O20-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	18-Jun-2024	/Transition_states/Cd/0001 2314-2201+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cd/0001 2011-2001+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	26-Jul-2024	/Ni_111_adat CH+O+3H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-965.79804623; eV
	26-Jul-2024	/Ni_111_adat CH+O+H	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-958.57109138; eV
	26-Jul-2024	/Ni_111_adat CH_OH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-959.26403544; eV
	26-Aug-2024	geom0_nox_w10_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1088.2478444; Eh

Results 72171-72180 of 104297 (Search time: 0.049 seconds).