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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 PBE0-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RPBE1PBE | 6-31G** 6-31+G* GEN | -76.3483658005; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-H₂O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G** 6-31+G* GEN | -76.3483658005; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-H₂O-solv | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBE1PBE | 6-31G** 6-31+G* GEN | -76.3624932; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-H₂ | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBE1PBE | 6-31G** GEN | -1.16704684987; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE0-H₂-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RPBE1PBE | 6-31G** GEN | -1.16704685000; Eh |
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