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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Au/111 2522-2423	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Au/111 2421-2321	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Au/111 2411-2311	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/gas 38Z5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.26704009; eV
	6-Apr-2022	/deprotonated/opt B_E_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.08960902; Eh
	6-Apr-2022	/deprotonated/opt C_E_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3099.70054785; Eh
	6-Apr-2022	/deprotonated/opt B_Z_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-2754.09300659; Eh
	6-Apr-2022	/redox_potentials HEH+dot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	6-31+G(D,P) GEN	-861.373201218; Eh
	6-Apr-2022	/redox_potentials HEdot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	6-31+G(D,P) GEN	-860.938887025; Eh
	6-Apr-2022	/pKa HEdot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UwB97XD	6-31+G(D,P) GEN	-861.662173993; Eh

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