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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/ORCA_DLPNO/DiMethylSulfoxide Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76190699; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-subsurf-m-ZnZrOx-1vac m5-m-ZnZrOx-vac-ss-8	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.98501158; eV
	30-Sep-2021	/DCM/TS_DCM ch3cl-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-600.156879710; Eh
	30-Sep-2020	Fe(Lcyc)(MeCN)2-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1477.42483131; Eh
	30-Sep-2020	Fe(Lcyc)-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1211.81381126; Eh
	30-Sep-2020	Mossbauer-Fe(Lopen)(MeCN)-doublet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2485.19885151; Eh
	30-Sep-2020	Mossbauer-Fe(Lopen)(MeCN)-quartet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2485.18593058; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-292.65012194; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-258.56693796; eV
	18-Feb-2021	/ORCA_DLPNO/Ethanol TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.55697496; Eh

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