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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_33_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.45364722; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_33_34_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.90586130; eV
	6-Apr-2022	/deprotonated/opt/Single_Points B_E_deprotonated_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2754.8870856; Eh
	6-Apr-2022	/deprotonated/opt C_Z_deprotonated	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3099.75749640; Eh
	6-Apr-2022	/pKas/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
	6-Apr-2022	/pKas/Single_Points HEdot_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	6-311++G(D,P) GEN	-861.1363496; Eh
	30-Jun-2023	Pd-3xN6-pristine-4xN6-7.20_14	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.32129667; eV
	30-Jun-2023	Pd-3xN6-pristine-4xN6-7.41_15	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.22735727; eV
	30-Jun-2023	Pd-3xN6-pristine-4xN6-6.99_13	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.24460318; eV
	30-Jun-2023	Pd-3xN6-pristine-4xN6-8.89_22	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1962.16798206; eV

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