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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Cu/110 C4H10N2_16	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-341.82277777; eV
	6-Apr-2022	/deprotonated/opt/Single_Points MC_deprotonated_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2754.9469406; Eh
	6-Apr-2022	/redox_potentials/Single_Points HEH+dot_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	6-311++G(D,P) GEN	-861.5690735; Eh
	18-Jun-2024	/Transition_states/Rh/111 2323-2212+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	6-Apr-2022	/pKas HEdot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	6-31+G(D,P) GEN	-860.938887025; Eh
	18-Jun-2024	/Transition_states/Au/111 2211-2111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	6-Apr-2022	/deprotonated/opt/Single_Points C_E_deprotonated_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3100.6237296; Eh
	6-Apr-2022	/redox_potentials/Single_Points HEPyH_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311++G(D,P) GEN	-861.016386; Eh
	6-Apr-2022	/redox_potentials/Single_Points HEdot_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	6-311++G(D,P) GEN	-861.1363496; Eh
	18-Jun-2024	/Transition_states/Rh/111 2325-2215+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

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