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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Nov-2019	COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A2)	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-3258.14200654; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/1j_110 1j_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-436.615062001; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_D_Cpstar_110 II_D_Cpstar_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1164.7349348; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_D_Cp_110 II_D_Cp_110_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-968.112706; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/1j_110 1j_110_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-436.7298145; Eh
	8-Jan-2020	/Energies_to_plot_Pourbaix_diagram/Energies_of_metal_phase/Energies_of_Ni E_Ni_AFM_PBE	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-4.37547294; eV
	8-Jan-2020	/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE H2O	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-14.22287685; eV
	8-Jan-2020	/Energies_to_plot_Pourbaix_diagram/Energy_of_gas_phase/ZPE O2	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-9.85825835; eV
	6-Aug-2020	/freq/intermediates/Cu/CCl top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-143.55070062; eV
	18-Nov-2019	COFbpy-A-isomer-1a	Ortuño, Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-1569.44013880; eV

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