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

Search

previous
1
...
12
13
14
15
16
17
18
...
10014
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	AFts_outerscan3671_4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76772143; Eh
	28-Aug-2024	AFts_outerscan3671_6	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76384307; Eh
	29-Jul-2024	SP_TSE7N-goldful	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1074.3622447; Eh
	29-Jul-2024	SP_TSE7N-goldless	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) GEN	-477.4834556; Eh
	13-Sep-2024	/Ni_111_C/TSs TS_OH+H__H2O_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-273.57146404; eV
	13-Sep-2024	/Ni_111_C/TSs TS_O+H__OH_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-269.89461501; eV
	28-Aug-2024	AFts_outerscan3671_12	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.74856714; Eh
	29-Jul-2024	SP_TSE6bN-NOPROTODEMET	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1073.8987799; Eh
	29-Jul-2024	SP_TSE7bN	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1073.8894179; Eh
	29-Jul-2024	SP_TSE7dN	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1073.8406455; Eh

Results 141-150 of 100134 (Search time: 0.004 seconds).