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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3och3-oh-ts_6311+Gd180	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	-	6-311+G(D)	-230.991759919; Eh
	5-May-2020	4R-red-(Oₛₛ)OCCO-site-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1872.69227085; eV
	5-May-2020	6L-red-(Oₛₛ)OCCO-site-6	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1860.00189896; eV
	5-May-2020	4T-red-CO₂-site-13	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1863.08200546; eV
	31-Jan-2020	CuFeI-pyr	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1964.91621605; eV
	19-Jan-2022	/benchmark-Hubbard Ni(100)-3x3-CH2-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-385.40293586; eV
	19-Jan-2022	/benchmark-Hubbard Ni(100)-3x3-CH-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-382.12205319; eV
	19-Jan-2022	/benchmark-Hubbard Ni(100)-3x3-C-PBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-378.46200625; eV
	3-May-2020	peroxo_spinorbit	Petrus, Enric	ADF; 2016	Single point	SAOP	TZP	-
	3-May-2020	uo2_no3_h2o_py_oh	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-

Results 18821-18830 of 106051 (Search time: 0.013 seconds).