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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-O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	SDD 6-31G* 6-31+G* GEN*	-3077.98573653; Eh
	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	/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	/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	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-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	/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	/Cluster-Fe-MOF-74 HSE03-O	Morales-Vidal, Jordi	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOHSE2PBE	SDD 6-31G* 6-31+G* GEN*	-3082.98950747; Eh
	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	/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

Results 70981-70990 of 104445 (Search time: 0.042 seconds).