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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Sep-2022 | fe4co4_Cs | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -14903.7247164; Eh | |||
 | 27-Sep-2022 | fe4co4_2H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RPBEPBE | GEN | -15036.4272869; Eh | |||
 | 27-Sep-2022 | fe4co4 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -14883.8377281; Eh | |||
 | 27-Sep-2022 | fe4co4_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RPBEPBE | GEN | -14960.1547974; Eh | |||
 | 27-Sep-2022 | fe4co4_3H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RPBEPBE | GEN | -15112.6970582; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RPBEPBE | 6-31G** 6-31+G* GEN | -76.3475850978; Eh | |||
 | 6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-H₂O-solv | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-31G** 6-31+G* GEN | -76.3612057; 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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Subject
- 13 Alkali metals
- 13 Encapsulation
- 13 Lithium
- 13 Potassium
- 13 Prussian Blue Analog
- 13 Sodium
Program name
- 58 Gaussian