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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-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
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-CH2-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-845.90151853; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-CH2-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-797.10188926; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-CH-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-745.56679741; eV
	3-May-2020	peroxo_scalar	Petrus, Enric	ADF; 2016	Single point	SAOP	TZP	-
	27-Jun-2023	SP_A4-Z	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2399893; Eh
	3-May-2020	Py	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	30-Sep-2021	/Water/TS_water ch3och3-oh-ts_6311+Gd180-1	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-230.991784283; Eh
	30-Sep-2021	/Water/TS_water ch3br-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-513.482788397; Eh
	3-May-2020	uo2_2no3_h2o_oh_monodentate	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-

Results 18841-18850 of 106048 (Search time: 0.01 seconds).