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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 q-Co-ppySCF3-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.2296195; Eh
	28-Jan-2021	/Single_points d-Co-ppySCF3-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.233539; Eh
	5-May-2020	Odes-CuₘOₙ-site-7-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1798.31399033; eV
	5-May-2020	Odes-CuₘOₙ-site-8-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1798.31399033; eV
	5-May-2020	Odes-CuₘOₙ-site-9-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1798.31399033; eV
	5-May-2020	6L-red-OCCO-site-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1859.60806823; eV
	28-Jan-2021	/Single_points TS1-+2-t-f4-bs2_BAD	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1748.969152; Eh
	28-Jan-2021	/Single_points Co-ppy-SCF3-t-2+-NFa	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1748.9854868; Eh
	28-Jan-2021	/Single_points Co-ppySCF3-2+-s	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G* GENECP*	-1749.0313536; Eh
	28-Jan-2021	/Single_points Co-ppySCF3-2+-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.0327711; Eh

Results 17971-17980 of 103529 (Search time: 0.011 seconds).