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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-May-2016	/free_fullerene_optimisations C70	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-22.69349823; Eh
	10-May-2016	/free_fullerene_optimisations C78	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-25.31737605; Eh
	10-May-2016	/free_fullerene_optimisations C90	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-29.29924609; Eh
	30-Jun-2020	i222202	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-165.14025701; eV
	30-Jun-2020	i222105	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-164.27033187; eV
	30-Jun-2020	i222103	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-163.47660440; eV
	30-Jun-2020	i230101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-154.34446487; eV
	17-Jul-2019	Post-TS2-adduct-mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-311G* GEN*	-2017.82202830; Eh
	15-Mar-2021	/water_oxidation_intermediates/001/pristine 4a	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-1106.89119767; eV
	15-Mar-2021	/water_oxidation_intermediates/001/pristine 2a	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-1098.68685662; eV

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