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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	geom2_nox_w4_HLT_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-629.4502466; Eh
	26-Aug-2024	geom2_nox_w12_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1240.75911671; Eh
	26-Aug-2024	geom178_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0176775; Eh
	26-Aug-2024	geom10_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0909922; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H8_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-212.95945503; eV
	6-Sep-2024	/PBE/Ta Ta06O19-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.06970353; Eh
	25-Jun-2024	/Intermediates/Au/100 C3H8O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-210.53973734; eV
	25-Jun-2024	/Intermediates/Au/100 C4H6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-203.98969186; eV
	26-Aug-2024	geom2_nox_w11_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1164.722198; Eh
	26-Aug-2024	geom10_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7356671; Eh

Results 74151-74160 of 104126 (Search time: 0.044 seconds).