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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_w9_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-688.2524587; Eh
	26-Aug-2024	geom61_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3488917; Eh
	6-Sep-2024	/PBE/PMo P00Mo03O10-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.12861861; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H8O3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-234.03296793; eV
	25-Jun-2024	/Intermediates/Au/100 C4H8O2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-227.22064208; eV
	18-Jun-2024	/Transition_states/Ru/0001 2215-2101+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2511-2411	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	26-Aug-2024	geom110_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.395566; Eh
	26-Aug-2024	geom2_w7_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-535.27465; Eh
	26-Aug-2024	geom61_nox_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-629.1972839; Eh

Results 73501-73510 of 104128 (Search time: 0.046 seconds).