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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	geom0_w8_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-611.7564862; Eh
	6-Sep-2024	/M06L/Ta Ta05O16-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/PBE/W W03O11-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.89810842; Eh
	6-Sep-2024	/PBE/W W04O13-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.58794754; Eh
	18-Jun-2024	/Transition_states/Co/0001 2501-2401	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	23-Jul-2024	/Ni_110 Ni-CH2O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-459.82322527; eV
	23-Jul-2024	/Ni_110 ni-CH2	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-452.48102119; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Ethanethial/hollow_M5c-Oip config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1118.57711143; eV
	26-Aug-2024	geom15_nox2_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1334.9044774; Eh
	26-Aug-2024	geom26_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6507068; Eh

Results 74961-74970 of 104126 (Search time: 0.043 seconds).