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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	geom176_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9554063; Eh
	26-Aug-2024	geom2_nox_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1164.294217; Eh
	26-Aug-2024	geom5_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7904636; Eh
	6-Sep-2024	/PBE/Ta Ta04O13-1H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.18211744; Eh
	25-Jun-2024	/Intermediates/Au/100 C2H4O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-186.41213708; eV
	25-Jun-2024	/Intermediates/Au/100 C3H4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-187.28530621; eV
	25-Apr-2024	/Ag/cluster_calcs/K/6_H2O 6_5600	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.71069749; eV
	26-Aug-2024	geom2_nox3_w5_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1353.0866621; Eh
	26-Aug-2024	geom5_partial_diimine_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2646.1821299; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H9NO2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-239.65192620; eV

Results 74161-74170 of 104126 (Search time: 0.043 seconds).