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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Jan-2021	/Single_points Co-ppy-SCF3-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.3977219; Eh
	28-Jan-2021	/Single_points Co-SCF3ppy-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.3569657; Eh
	28-Jan-2021	/Single_points Co-ppy-SCF3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G* GENECP*	-1749.4124427; Eh
	28-Jan-2021	/Single_points TS1-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.349035; Eh
	5-May-2020	Odes-CuₘOₙ-site-19-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1439.76841594; eV
	5-May-2020	Odes-CuₘOₙ-site-2-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1810.32412631; eV
	5-May-2020	Odes-CuₘOₙ-site-20-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1439.76841594; eV
	5-May-2020	4T-red-OCCO-site-4	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1871.18553455; eV
	28-Jan-2021	/Single_points Co-ppy-SCF3-d-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.2301478; Eh
	28-Jan-2021	/Single_points Co-ppySCF3	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G* GENECP*	-1749.349029; Eh

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