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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-May-2017	Ru-33210	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-369.75118753; eV
8-May-2017	Ru-32103	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-358.98827674; eV
18-Oct-2017	/Solvent_Toluene/TS_V2_O2 TS_V2_O2	González Fabra, Joan	ADF; 2016	Single point	DFT	TZ2P	-
18-Oct-2017	/1V/V_BP_H2O/V_III V_III	González Fabra, Joan	ADF; 2016	Geometry optimization TS	DFT	TZ2P	-
18-Oct-2017	/1V/V_BP_H2O V_BP_H2O	González Fabra, Joan	ADF; 2016	Geometry optimization TS	DFT	TZ2P	-
29-Aug-2017	/MoO3-x(010)_catalyst/Dehydration MoO3_-dehydrated_G	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-1215.20705191; eV
29-Aug-2017	/Solvated_Calculations TS_diss_charge_-2_	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	N/A	-	-	-550.11287533; eV
8-Sep-2017	Ni100-3	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-312.19971558; eV
17-Jan-2019	/L1 1c	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1255.43774291; Eh
8-May-2017	Ru-35206	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-377.11496908; eV

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