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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-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** 6-31+G* GEN | -76.4331284690; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-H₂-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** GEN | -1.17853936907; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** 6-31+G* GEN | -76.3922098093; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-15-H₂-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** GEN | -1.17399895401; Eh |
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