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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Ni-4xN6-Ni-4xN6-5.64_09	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1964.91763659; eV
	30-Jun-2023	Ni-4xN6-Ni-4xN6-4.26_01	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1962.02587779; eV
	30-Jun-2023	Ni-4xN6-Ni-4xN6-4.26_02	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1964.62935282; eV
	25-Jun-2024	/Intermediates/Ag/110 C4H10N2_19	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-274.08685399; eV
	25-Jun-2024	/Intermediates/Rh/110 C4H9NO_11	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-576.09096275; eV
	25-Jun-2024	/Intermediates/Cu/110 C3H4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-291.98675596; eV
	25-Jun-2024	/Intermediates/Pd/110 CH4N2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-396.98594676; eV
	29-Jan-2024	O2SMe2	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	29-Jan-2024	ONMe3	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	25-Jun-2024	/Intermediates/Ru/10m11 C_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 40911-40920 of 103928 (Search time: 0.021 seconds).