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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 PBE-H₂ | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31G** GEN | -1.16466336003; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-H₂O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | 6-31G** 6-31+G* GEN | -76.3475850978; Eh |
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