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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Dec-2023	Propane	Strugovshchikov, Evgenii	vasp; 5.3.5; 31Mar14 (build Oct 30 2014 12:56:31) complex	Geometry optimization	DFT	-	-57.95380067; eV
	14-Oct-2021	/STEP-A/MeOH Product	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-720.133444936; Eh
	18-Nov-2022	/U2@C80/U2@C80_O2/U2@C80-5quintuplet U2@C80-5quintuplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.70997676; Eh
	18-Nov-2022	/U2@C60/U2@C60_O1/U2@C60-1singlet U2@C60-1singlet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-24.62707779; Eh
	18-Nov-2022	/U2@C80/U2@C80_O2/U2@C80-3triplet U2@C80-3triplet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.72131050; Eh
	18-Nov-2022	/U2@C80/U2@C80_O1/U2@C80-1singlet U2@C80-1singlet	Rosello, Yannick	ADF; 2019; 306	Geometry optimization	PBE0 == Not Default ==	TZP	-32.71029436; Eh
	18-Nov-2022	/U2@C80/U2@C80_O1/U2@C80-3triplet U2@C80-3triplet	Rosello, Yannick	ADF; 2019; 306	Single point	PBE0 == Not Default ==	TZP	-
	18-Nov-2022	/U2@C50/U2@C50(260) U2@C50(260)	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE	TZP	-16.72473895; Eh
	18-Nov-2022	/U2@C50/U2@C50(262) U2@C50(262)	Rosello, Yannick	ADF; 2017	Geometry optimization	PBE	TZP	-16.72914208; Eh
	14-Oct-2021	/STEP-A/MeOH E-1	Maza Quiroga, Ricardo José	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P)	-759.451277301; Eh

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