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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Jul-2023	i3H2O	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D) GENECP	-229.207481693; Eh
	10-Jul-2023	i7enol	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) GENECP	-901.0793962; Eh
	10-Jul-2023	i5bH2O_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1130.7209438; Eh
	10-Jul-2023	cat_BAr4F_7enol	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) LANL2DZ GENECP	-6361.4206886; Eh
	10-Jul-2023	cat_7H2O	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) LANL2DZ GENECP	-2714.5325637; Eh
	10-Jul-2023	i5aH2O_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1054.2655058; Eh
	10-Jul-2023	cat_7enol	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	6-31G(D) LANL2DZ GENECP	-2714.5325654; Eh
	10-Nov-2022	/M_N_din6_as_c3_216/Pt_N_din6_as_c3_216 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.99050132; eV
	10-Nov-2022	/M_N_din6_as_c3_216/Ir_N_din6_as_c3_216 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.52294394; eV
	14-Feb-2023	/P_din6_as_c2_34 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-603.47533675; eV

Results 27791-27800 of 104510 (Search time: 0.017 seconds).