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Item hits:

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_29_30_32_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.41237214; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_30_31_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.48523590; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_29_30_31_32-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.38774083; eV
	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_29_30_31_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.45173393; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_34_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.47422921; 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

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