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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Feb-2020	/SupportingStructures/Benchmark/bp86 TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31+G(D,P)	-635.881560308; Eh
18-Oct-2017	/2V/V_Oxidation/V_O2_H2O/V_O2_H2O_1_1 V_O2_H2O_1_1	González Fabra, Joan	ADF; 2016	Geometry optimization Minimum	DFT	TZ2P	-
28-Nov-2017	ss-IrRe-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-489.50374620; eV
18-Oct-2017	/2V/V_Oxidation/V2_O2_OH/Freq Freq	González Fabra, Joan	ADF; 2016	Single point Minimum	DFT	TZ2P	-
8-May-2017	Ru-4-12	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	-	-	-359.31027172; eV
18-Oct-2017	/2V/V_Oxidation/V2_O2_OH V2_O2_OH	González Fabra, Joan	ADF; 2016	Geometry optimization	DFT	TZ2P	-
29-Feb-2016	TS3a-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-3793.32571638; Eh
18-Oct-2017	/2V/V2_OH_Ens V2_OH_Ens	González Fabra, Joan	ADF; 2016	Geometry optimization	DFT	TZ2P	-
18-Oct-2017	/2V/V2_OH_Ens/Freq Freq	González Fabra, Joan	ADF; 2016	Single point TS	DFT	TZ2P	-
28-Nov-2017	ss-IrPt-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-382.26281181; eV

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