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

Search

previous
1
...
3087
3088
3089
3090
3091
3092
3093
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Sep-2022	/Cl_system i3-Cl	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G GENECP*	-3463.07891043; Eh
	16-Sep-2022	/Cl_system TS34-Cl	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G GENECP*	-3463.05838201; Eh
	16-Sep-2022	/MECP/MECP4/Cat MECP4+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G GENECP*	-2759.61102460; Eh
	6-Sep-2022	/Au_vacancies Au(5210)_1vac_b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-171.00063995; eV
	6-Sep-2022	/Au_vacancies Au(520)_1vac_a	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-170.96259573; eV
	16-Feb-2023	/M_S_din6_as_c3_124/Fe_S_din6_as_c3_124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.88532106; eV
	26-Dec-2022	/Redox Cu2_heterocoupled	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2342.93860176; Eh
	26-Dec-2022	/Redox LCu1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1269.55539272; Eh
	26-Dec-2022	/Redox LCu2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-1269.34149095; Eh
	16-Feb-2023	/M_S_din6_as_c3_123/Ru_S_din6_as_c3_123 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.45927545; eV

Results 30891-30900 of 103542 (Search time: 0.044 seconds).