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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	-
	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
	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-s-free	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1902.56094005; 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
	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	-

Results 18831-18840 of 103542 (Search time: 0.013 seconds).