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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Mar-2018	C-PMe3	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE	-	-571.02690655; eV
26-Mar-2018	A1a	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE	-	-632.17100266; eV
26-Mar-2018	A8	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-633.36878339; eV
8-May-2017	Pt-3-30	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-322.02164727; eV
8-May-2017	Ru-34308	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-380.09359372; eV
18-Jul-2018	P1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4608.22917600; Eh
18-Jul-2018	S1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4647.51622365; Eh
18-Jul-2018	T1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4686.80321249; Eh
18-Jul-2018	P2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4647.51422901; Eh
18-Jul-2018	P6	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4686.80160107; Eh

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