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

Search

previous
1
...
2777
2778
2779
2780
2781
2782
2783
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2023	m06SP_I5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1060.8563144; Eh
	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
	6-Sep-2022	/References Au_bulk	Morales-Vidal, Jordi	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	DFT	-	-15.48154533; eV
	30-Jun-2023	Ni-3xN6-Ni-4xN6-4.97_05	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1972.13297373; 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
	30-Jun-2023	Ni-3xN6-Ni-4xN6-4.97_06	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1972.58095968; eV
	26-Dec-2022	/NLE Cu1_heterocoupled_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2343.9109122; Eh
	26-Dec-2022	/NLE Trimer_RSR_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3613.9198882; Eh
	4-Sep-2023	m06SP_TSI4-5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311+G(D,P) SDD GENECP	-1060.8560634; Eh
	25-Jun-2024	/Intermediates/Pd/110 C4H11N_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 27791-27800 of 103542 (Search time: 0.016 seconds).