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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ni/100 C4H10N2_11	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.82954436; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H10N2_13	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.89865815; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H10N2_17	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.81506226; eV
	6-Sep-2024	/PBE/PMo H5O2	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.02730693; Eh
	25-Apr-2024	/Ag/111/no_cation/CO sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-109.13680316; eV
	26-Aug-2024	geom17_nox2_w7_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1182.380723; Eh
	26-Aug-2024	geom60_nox_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1011.4082484; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H11N_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-233.70326027; eV
	25-Jun-2024	/Intermediates/Au/100 C4H9N_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.17403901; eV
	18-Jun-2024	/Transition_states/Ru/0001 2424-2316+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-

Results 72381-72390 of 104297 (Search time: 0.044 seconds).