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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Mar-2018	PPhMe2	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	PBE	-	-118.16671015; eV
26-Mar-2018	A2	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Frequencies	PBE	-	-632.82571537; eV
26-Mar-2018	A5	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	PBE	-	-567.31843458; eV
26-Mar-2018	acid	Ortuño, Manuel	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	PBE	-	-96.61084174; eV
27-Jun-2023	SP_E-B2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2016.288812; Eh
18-Jul-2018	I6_TpAg(product)	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4569.04528996; Eh
18-Jul-2018	TS1_N2estr	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4637.90176003; Eh
18-Jul-2018	TS2_P0methane	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4568.94290862; Eh
18-Jul-2018	I2_TpAg	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4222.22973916; Eh
26-Mar-2018	C-6x6-2P	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE	-	-1205.28387410; eV

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