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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	XPS-6L-ox-Cu-2p-405	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2188.48524879; eV
	5-May-2020	XPS-6L-ox-Cu-2p-410	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2188.16881182; eV
	5-May-2020	XPS-6L-ox-Cu-2p-420	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-2188.51215274; eV
	6-Feb-2025	/TlSnCl3_Pm3m HSE06	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex	Single point	DFT	-	-21.20251160; eV
	30-Sep-2020	Mossbauer-Fe(Lopen)(MeCN)-sextet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2485.20120640; Eh
	30-Sep-2020	Mossbauer-Fe(Lcyc)-doublet	Fondevila, Adiran J. De Aguirre	Orca; 4.0.1.2; RELEASE	Single point	DFT	def2-TZVPP; Autoaux; CP(PPP)	-2352.31477172; Eh
	5-May-2020	Odes-CuₘOₙ-site-17	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1944.04066419; eV
	5-May-2020	Odes-CuₘOₙ-site-12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1957.35885801; eV
	5-May-2020	Odes-CuₘOₙ-site-16	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1944.04066419; eV
	5-May-2020	Odes-CuₘOₙ-site-15	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1959.74848962; eV

Results 15921-15930 of 103542 (Search time: 0.012 seconds).