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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Nov-2020	/Defective-Fe-MOF-74 D-OOH-b’	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2385.62775554; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-MOF-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3007.82745589; Eh
	6-Nov-2020	/Defective-Fe-MOF-74 D-OOH-b’-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-2385.62767401; eV
	6-Nov-2020	H₂-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-6.76672532; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-OH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3083.67868784; Eh
	6-Nov-2020	/Defective-Fe-MOF-74 D-b-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-2370.98739396; eV
	6-Nov-2020	/Defective-Fe-MOF-74 D-t-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-2370.98738871; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-OOH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3153.69119839; Eh
	6-Nov-2020	H₂O	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex	Geometry optimization	DFT	-	-14.21866245; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-OOH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3153.69119843; Eh

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