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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom75_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0889696; Eh
	26-Aug-2024	geom102_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3344225; Eh
	26-Aug-2024	geom27_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7333864; Eh
	26-Aug-2024	geom55_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-458.5822871; Eh
	18-Jun-2024	/Transition_states/Os/0001 2414-2312	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cu/111 O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	4-Sep-2023	pbepbeSP_Q1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311+G(D,P) SDD GENECP	-1138.9852662; Eh
	4-Sep-2023	pbepbeSP_I5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311+G(D,P) SDD GENECP	-1060.4473358; Eh
	4-Sep-2023	pbepbeSP_I4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311+G(D,P) SDD GENECP	-1060.4511484; Eh
	16-Feb-2023	/M_S_din6_as_c1_2/Ni_S_din6_as_c1_2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-599.40383438; eV

Results 36811-36820 of 104583 (Search time: 0.025 seconds).