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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_w9_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1011.8340614; Eh
	26-Aug-2024	geom17_LLT_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-382.1492553; Eh
	25-Jun-2024	/Intermediates/Ni/100 C3H8N2_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.25687186; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H8N2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-320.81560484; eV
	6-Sep-2024	/PBE/Ta Ta24O72-09H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-34.38147836; Eh
	18-Jun-2024	/Transition_states/Ru/0001 2421-2321	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Apr-2024	/Ag/100/K_3_H2O/COOH sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-257.41420440; eV
	25-Apr-2024	/Ag/100/K_3_H2O/COOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.41853485; eV
	19-Mar-2026	/AsTaW As01Ta07W04O39-2H-iso-16130220	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.64452210; Eh
	26-Aug-2024	geom10_nox_w9_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1011.43090836; Eh

Results 76421-76430 of 104126 (Search time: 0.045 seconds).