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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-May-2017	/C2H4_oxidation/11a initial	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-906.42822668; 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/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/II initial	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-890.04922836; 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/VI initial	Higham, Michael	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Geometry optimization	-	-	-894.44447690; 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
	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
	29-Feb-2016	FCb-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2464.25944097; Eh

Results 19961-19970 of 104510 (Search time: 0.013 seconds).