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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE-MOF	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3002.85584360; Eh
	6-Nov-2020	H₂O-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-14.21866610; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-OH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3083.67868785; 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	-	-2370.98738555; eV
	6-Nov-2020	/Defective-Fe-MOF-74 D	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2370.98742300; eV
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-OH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBE1PBE	SDD 6-31G* 6-31+G* GEN*	-3078.61706113; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-O-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3082.98950738; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 PBE0-OH-freq	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UPBE1PBE	SDD 6-31G* 6-31+G* GEN*	-3078.61706115; Eh
	6-Nov-2020	/Cluster-Fe-MOF-74 HSE03-OOH	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3158.82664795; Eh
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-t-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Frequencies	DFT	-	-2371.11164106; eV

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