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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	6L-red-(Oₛₛ)OCCO-site-7	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1858.84774116; eV
	5-May-2020	4T-red-CO₂-site-14	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1863.19038472; eV
	31-Jan-2020	CuI-pyr	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1957.20226958; eV
	31-Jan-2020	CuFe-ss	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1909.05895195; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-740.97172302; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-757.62655367; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-788.77524145; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-C-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-838.31967989; 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	-

Results 18831-18840 of 106051 (Search time: 0.014 seconds).