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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 B3LYP-15-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3004.33265667; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3156.96289804; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3156.96289804; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3006.00267538; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3081.16007860; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-OH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3080.12809963; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3079.46593090; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-OOH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3155.22457735; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-OH-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3081.83242884; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3081.16007854; Eh |
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