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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	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	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	H₂O-solv	Morales-Vidal, Jordi	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Single point	DFT	-	-14.52171226; eV
	26-Dec-2022	/Redox DIPEA+_s2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-371.0217993; Eh
	2-Aug-2022	TS-CD-rot	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3141.5379338; Eh
	2-Aug-2022	F14-I	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3731.1647776; Eh
	2-Aug-2022	F8_I	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3731.1676482; Eh
	2-Aug-2022	C-rot	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3141.5442061; Eh
	27-Jun-2022	pd-aco-gly	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-563.5999671; Eh
	27-Jun-2022	pd-aco2	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-584.7385438; Eh

Results 22461-22470 of 101953 (Search time: 0.014 seconds).