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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Jan-2021	/Optimizations Co-ppySCF3-2+-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.66136773; Eh
	28-Jan-2021	/Optimizations Co-ppy-SCF3-t-2+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.61071764; Eh
	28-Jan-2021	/Optimizations Co-ppySCF3-+-d	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.86034129; Eh
	28-Jan-2021	/Optimizations Co-ppy-SCF3-s-2+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	LANL2DZ 6-31G GENECP*	-1748.59320534; Eh
	28-Jan-2021	/Optimizations TS3-+2-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	LANL2DZ 6-31G GENECP*	-1748.60651583; Eh
	5-May-2020	4R-red-OCCO-site-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1872.15070736; eV
	5-May-2020	4R-red-OCCO-site-12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1871.37814433; eV
	28-Jan-2021	/Optimizations MECP1-Co-ppy-SCF3-s-t	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	LANL2DZ 6-31G GENECP*	-1749.01063360; Eh
	3-Feb-2021	/CO-frequencies frq-Cu(100)-5x2-8CO-6T2B-80ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-264.40851360; eV
	3-Feb-2021	/CO-frequencies frq-Cu(100)-5x2-8CO-2T6B-80ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-264.32591214; eV

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