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

Search

previous
1
...
8094
8095
8096
8097
8098
8099
8100
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_240 disp_240	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60477710; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_165 disp_165	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61042882; eV
	26-Aug-2024	geom4_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0780767; Eh
	26-Aug-2024	geom23_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3480891; Eh
	18-Jun-2024	/Transition_states/Au/111 2112-2101+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	27-Jul-2024	/Ni_111/TS TS_CH2O+H__CH2OH	González Acosta, José Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	DFT	-	-277.02363178; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Methanethial/hollow_M5c-Obr config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1101.57152012; eV
	30-May-2024	/CO3_react Au100-CO3rad_2H2O	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	10-Sep-2024	Pt_NO3_2_keto4	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2004.20892642; eV
	30-May-2024	/CO3_react Au100-CO3hydr_1H2O	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 80961-80970 of 104124 (Search time: 0.055 seconds).