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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-CH-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-793.40248512; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-CH-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-842.11386804; eV
	30-Sep-2021	/Water/TS_water ch3br-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-168.359926137; Eh
	30-Sep-2021	/Water/TS_water ch3cl-och3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-615.412120171; Eh
	30-Sep-2021	/Water/TS_water ch3oh-oh-ts_6311+Gd-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-191.738064167; Eh
	5-May-2020	6L-red-CO₂-site-16	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1851.23375922; eV
	30-Jul-2020	rol3_freq_TS_CH3Br_form	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-653.84982500; eV
	31-Jan-2020	Fe-s-free	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1907.32502066; eV
	3-May-2020	3ts_u2o4_4py_wa	Petrus, Enric	ADF; 2016	Transition state	PBE	TZP	-
	3-May-2020	uo2_2no3_h2o_oh_bidentate	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-

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