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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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
3-May-2020	monomer_2pyr_scalar	Petrus, Enric	ADF; 2016	Single point	SAOP	TZP	-
3-May-2020	CP_Singlet	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
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
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
31-Jan-2020	Cu-u-free	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1903.49800742; eV
31-Jan-2020	Cu-i-free	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1903.54158354; eV
19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-CH2-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-766.93356840; eV
3-May-2020	3ts_u2o4_4py_wa	Petrus, Enric	ADF; 2016	Transition state	PBE	TZP	-
3-May-2020	peroxo_scalar	Petrus, Enric	ADF; 2016	Single point	SAOP	TZP	-

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