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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	geom204_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0214666; Eh
	26-Aug-2024	geom12_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4587869; Eh
	25-Jun-2024	/Intermediates/Pd/110 C4H9NO2_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-447.75211943; eV
	11-Nov-2022	/M_C22H12N2_a/Ni_C22H12N2_a rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-260.90563647; eV
	11-Nov-2022	/M_C21H12N3/Cu_C21H12N3 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-259.63871654; eV
	11-Nov-2022	/M_C21H12S3/Pd_C21H12S3 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-246.34223781; eV
	11-Nov-2022	/M_C21H12P3/Fe_C21H12P3 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-253.02644598; eV
	11-Nov-2022	/M_C21H12S3/Cd_C21H12S3 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-241.29020932; eV
	11-Nov-2022	/M_C21H12P3/Zn_C21H12P3 rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-245.44806972; eV
	11-Nov-2022	/M_N_din6_as_c0/Rh_N_din6_as_c0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.60575069; eV

Results 36601-36610 of 104583 (Search time: 0.023 seconds).