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

Search

previous
1
...
2947
2948
2949
2950
2951
2952
2953
...
10196
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/other_bases/NMeMor NMeMor-proR-1-lowest_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2839.5404268; Eh
	26-Dec-2022	/other_bases/NMeMor NMeMor-proR-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2839.5392044; Eh
	26-Dec-2022	/other_bases/NMeMor NMeMor-proR-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2838.62753582; Eh
	13-Feb-2023	/scan_ring_opening geom_16	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.73433763; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N1/Au_sq_C4N2_C5N1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-622.93216721; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N2/Ru_sq_C4N2_C5N2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-629.27591089; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N1/Ag_sq_C4N2_C5N1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.66696850; eV
	14-Jun-2024	/Au25_clusters/Au25_react Au25_SR-SH_COOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-598.57448729; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-p01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-598.43130714; eV

Results 29491-29500 of 101953 (Search time: 0.022 seconds).