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

Search

previous
1
...
2988
2989
2990
2991
2992
2993
2994
...
10196
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Dec-2022	/mechanism_and_profile/I0 I0-AR-4_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.8721016; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-3_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8393945; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2804.8359084; Eh
	26-Dec-2022	/other_bases/TEA TEA-proS-3	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2803.93994552; Eh
	26-Mar-2024	TSA4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1522.07341432; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N1/Co_sq_C4N2_C5N1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.15923020; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N1/Cu_sq_C4N2_C5N1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-623.69358808; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuCO3-1-E-n01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.27969474; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuCO3-1-E-00	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.17475093; eV
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-CuHCO3-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-575.16317312; eV

Results 29901-29910 of 101953 (Search time: 0.019 seconds).