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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Nov-2019	COFbpyMn1-B-Mn(CO)3	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3200.16298177; eV
	18-Nov-2019	COFbpyMn1-B-Mn(CO)3_HSE	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex	Single point	DFT	-	-3628.28302824; eV
	8-Jan-2020	/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_PBE	Zhou, Yecheng	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	DFT	-	-14.23452787; eV
	8-Jan-2020	/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_HSE	Zhou, Yecheng	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	DFT	-	-17.48335956; eV
	8-Jan-2020	/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/Energy_of_H2O Energy_of_H2O_PS	Zhou, Yecheng	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	DFT	-	-14.30716363; eV
	8-Jan-2020	/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE H2	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-6.77313919; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_D_Cpstar_110 II_D_Cpstar_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	18-Nov-2019	COFbpyMn2-A-Mn(CO)3Br_(COFbpyMn2-A)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3262.59268144; eV
	18-Nov-2019	COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A1)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3258.24242493; eV
	18-Nov-2019	COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A3)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3257.62630408; eV

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