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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Mar-2024	TS1N	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-773.5071597; Eh
	26-Aug-2024	geom129_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8401187; Eh
	25-Jun-2024	/Intermediates/Rh/110 C3H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-548.99205507; eV
	25-Jun-2024	/Intermediates/Ru/0001 CH3O_6	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cu/111 C2H_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	17-Feb-2023	/M_P_din6_as_c3_164/Zn_P_din6_as_c3_164 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.24321958; eV
	17-Feb-2023	/M_P_din6_as_c3_163/Cd_P_din6_as_c3_163 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-608.21760582; eV
	17-Feb-2023	/M_P_din6_as_c3_164/Ag_P_din6_as_c3_164 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.47304451; eV
	17-Feb-2023	/M_P_din6_as_c3_164/Pt_P_din6_as_c3_164 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.99674551; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_02/Co_Fe_N_din6_s_c2_02 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.77508664; eV

Results 45721-45730 of 103806 (Search time: 0.026 seconds).