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

Search

previous
1
...
2252
2253
2254
2255
2256
2257
2258
...
10196
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/NLE HFIP_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-790.1351943; Eh
	24-Aug-2022	/Au_facets (52-1)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-167.08391424; eV
	24-Aug-2022	/Au_facets (521)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-167.08379224; eV
	6-Sep-2022	/References L-cys_crystal	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-322.72283292; eV
	30-Jun-2023	Ni-3xN6-Ni-4xN6-5.54_07	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1972.10232608; eV
	30-Jun-2023	Ni-3xN6-Ni-3xN6-7.51_13	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.33562491; eV
	30-Jun-2023	Ni-3xN6-Ni-3xN6-7.37_12	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.24081228; eV
	26-Dec-2022	/NLE Cu2_heterocoupled_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2343.738696; Eh
	26-Feb-2024	ts-ch3oTf-pdmincomplex_ch2cl2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-2051.87775273; Eh
	26-Feb-2024	ts-ch3oTf-aupme3me_ch2cl2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1638.44728601; Eh

Results 22541-22550 of 101953 (Search time: 0.015 seconds).