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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Feb-2024	ts-auph3me-c6h5_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G SDD GENECP*	-908.405548278; Eh
	26-Feb-2024	ts-pdmincomplex-c6h5_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1321.85075950; Eh
	26-Feb-2024	ch3ph3-c6h5-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-614.660208499; Eh
	26-Feb-2024	h_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-0.657778457039; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c2_15/Cu_Fe_N_din6_s_c2_15 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.89935066; eV
	16-Feb-2023	/M_S_din6_as_c2_36/Cu_S_din6_as_c2_36 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-601.88112117; eV
	16-Feb-2023	/M_S_din6_as_c2_36/Cu_S_din6_as_c2_36 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-601.60413639; eV
	24-Apr-2020	Pd111_Bsub-ac03	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.62515375; eV
	24-Apr-2020	Pd111_Bsub-ac04	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.35732107; eV
	22-Sep-2023	H-m	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1169.77241961; Eh

Results 30041-30050 of 103542 (Search time: 0.017 seconds).