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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom11_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3501372; Eh
	26-Aug-2024	geom6_LLT_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-382.1509673; Eh
	25-Jun-2024	/Intermediates/Os/10m10 H2O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/W W03O11-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.87429787; Eh
	27-Mar-2024	/isotope-exchange frq-Cu(100)-p(3x3)-OCHCH2-C12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-356.62740002; eV
	25-Jun-2024	/Intermediates/Pd/100 C4H9N_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.55804994; eV
	25-Jun-2024	/Intermediates/Pt/100 C4H9N_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-354.87762827; eV
	25-Jun-2024	/Intermediates/Co/10m10 CH3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cu/111 2315-2215	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Ir/100 H	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 53271-53280 of 104124 (Search time: 0.036 seconds).