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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Jul-2017	/Deacon/II final	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-890.79132776; eV
	13-Jul-2017	/Deacon/V initial	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Geometry optimization	-	-	-889.63593506; eV
	13-Jul-2017	/Deacon/V final	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Geometry optimization	-	-	-889.65320342; eV
	13-Jul-2017	/Deacon/II transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Frequencies	-	-	-889.79748315; eV
	13-Jul-2017	/Deacon/VI transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Frequencies	-	-	-894.27656358; eV
	13-Jul-2017	/Deacon/V transition	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Frequencies	-	-	-889.29795827; eV
	10-Jul-2017	Keggin-TS_diss	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Improved Dimer Method	-	-	-545.51706252; eV
	10-Jul-2017	Keggin-G_diss	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-546.07955397; eV
	10-Jul-2017	Keggin-M_diss	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-546.09781304; eV
	9-Nov-2018	/vacuum/complexes omepdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-586.273723911; Eh

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