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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/Formamide Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.75322197; Eh
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-sch2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-749.113940394; Eh
	30-Sep-2021	/DCM/TS_DCM ch3br-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-66.4305993210; Eh
	30-Sep-2020	SCN-NCMe-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1835.84741748; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-CHCH2CH3-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-452.06192362; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-CHCH2CH3-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-421.52368883; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-CHCH2CH3-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-451.78248479; eV
	18-Feb-2021	/ORCA_DLPNO/FormicAcid Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.61362841; Eh
	30-Sep-2021	/DCM/TS_DCM ch3i-i-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-62.8654822777; Eh
	30-Sep-2020	Fe(Lcyc)(MeCN)2-quartet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1477.41250925; Eh

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