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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-bulkvac-4ce3-pos_31_32_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.39947211; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_31_32_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.69265171; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_31_32_33_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.36783351; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3080.74648537; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3080.74648537; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-OOH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-3156.96289804; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-13-H₂O-solv	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ROHSE2PBE	6-31G* 6-31+G* GEN*	-76.4267492; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-H₂-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RPBEPBE	6-31G* GEN*	-1.16466336002; Eh
	18-Feb-2021	/Mechanism_Details/Alt_Pathways TS_Water_Dimer	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-575.120178067; Eh
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_31_32_33_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.42251922; eV

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