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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	4T-red-O-site-9	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-1844.88336056; eV
	5-May-2020	4R-red-H-site-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1844.58228502; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-OOH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3156.68594456; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-MOF-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06L	SDD 6-31G* 6-31+G* GEN*	-3005.71964106; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3080.90399888; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-OH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3081.55762053; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 M06-L-MOF	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	SDD 6-31G* 6-31+G* GEN*	-3005.71964111; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-H₂O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	ROHSE2PBE	6-31G* 6-31+G* GEN*	-76.4641418859; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 B3LYP-H₂O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* 6-31+G* GEN*	-76.4331284690; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-H₂O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RPBE1PBE	6-31G* 6-31+G* GEN*	-76.3483658005; Eh

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