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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Feb-2020	S1_ax_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-698.1395337; Eh
	22-Feb-2020	XXI_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-2907.2872179; Eh
	4-Jan-2022	/CH2OH_rotation_isomers/opt Cdoubleprime_Z	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.22739773; Eh
	29-Jan-2016	b-M-4+_Optimisation_and_Frequency_Calculation	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-311G(d,p); LANL2DZ	-880.737464017; Eh
	29-Jan-2016	b-P-4+_Optimisation	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-311G(d,p); LANL2DZ	-880.739811516; Eh
	10-May-2016	/empty_capsules_single_point C60_AASB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
	28-May-2022	/Ea-CO-CO-coupling-K+-cation Cu(100)-6x6-CO-CO-K+	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-720.12018145; eV
	22-Feb-2020	S1_ax	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-697.976783852; Eh
	10-May-2016	/empty_capsules_single_point C60_ABAB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
	10-May-2016	/empty_capsules_single_point C60_ABSA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-

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