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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-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-MOF-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UB3LYP | SDD 6-31G** 6-31+G* GEN | -3004.33265666; Eh |
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