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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 Reactive_Complex	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.61325696; Eh
	18-Feb-2021	/ORCA_DLPNO/Ethanol Carbonate	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.76499683; Eh
	30-Sep-2020	NCS-NCMe-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1835.86567047; Eh
	30-Sep-2020	NCMe-SCN-doublet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D) GENECP	-1835.84961405; Eh
	30-Sep-2021	/DCM/TS_DCM ch3f-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point TS	-	6-311+G(D)	-239.784076289; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-292.44671184; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-258.68566829; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 3O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-362.68640357; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH-CHCH2CH3-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-367.47195077; eV
	18-Feb-2021	/ORCA_DLPNO/Formamide TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.55000489; Eh

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