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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required6-Nov-2020/Cluster-Fe-MOF-74 B3LYP-15-H₂Morales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB3LYP6-31G** GEN-1.17399895397; Eh
Login required6-Nov-2020/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-OOH-b-freqMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complexFrequenciesDFT--2385.44825913; eV
Login required6-Nov-2020/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-D-O-t-freqMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexFrequenciesDFT--2375.10548674; eV
Login required6-Nov-2020/Pristine-Fe-MOF-74 B-OH-AFM-freqMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexFrequenciesDFT--1220.40555469; eV
Login required6-Nov-2020/Defective-Fe-MOF-74 D-OOH-t-freqMorales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyFrequenciesDFT--2385.26436432; eV
Login required6-Nov-2020/Cluster-Fe-MOF-74 HSE03-13-OOHMorales, JordiGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumUOHSE2PBESDD 6-31G** 6-31+G* GEN-3156.52448308; Eh
Login required6-Nov-2020/Cluster-Fe-MOF-74 HSE03-OH-freqMorales, JordiGaussian; 09; EM64L-G09RevD.01Single point StructureUOHSE2PBESDD 6-31G** 6-31+G* GEN-3083.67868785; Eh
Login required6-Nov-2020/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-OOH-t-freqMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complexFrequenciesDFT--2385.61166342; eV
Login required6-Nov-2020/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-D-OOH-bMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2385.31827811; eV
Login required6-Nov-2020/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-O-tMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2375.36017827; eV
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