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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/Butanone CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.578652590; Eh
	19-Jan-2022	/benchmark-defects-OH Ni(711)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-307.35326550; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-11-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1909.06991893; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-15-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1912.35318842; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-10-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1908.99813242; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-13-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1911.64410640; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-12-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1910.13391715; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-14-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1912.05525144; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-1-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1800.52427250; eV
	18-Feb-2021	/Chloroform TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.491852061; Eh

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