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

Search

previous
1
...
155
156
157
158
159
160
161
...
10014
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	AFc60_squash_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-2286.17354665; Eh
	13-Sep-2024	/Ni_111_C/TSs TS_CO+H__COH_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-278.77595231; eV
	13-Sep-2024	/Ni_111_C/TSs TS_COH__C+OH_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-277.36474304; eV
	28-Aug-2024	AFts_outerscan3671_1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76996201; Eh
	28-Aug-2024	AFts_outerscan3671_2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76970113; Eh
	28-Aug-2024	AFts_outerscan3671_3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76895441; Eh
	6-Sep-2024	/M06L/W W07O24-2H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_012 disp_012	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.59139194; eV
	28-Aug-2024	AFts_orthoscan63108_7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76293300; Eh
	28-Aug-2024	AFts_orthoscan63108_8	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76043876; Eh

Results 1571-1580 of 100136 (Search time: 0.004 seconds).