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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-May-2016 | O2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | UPBEPBE | - | -150.189324272; Eh | ||||
27-Jun-2018 | cluster-PBE-4 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | SDD; 6-31G**; 6-31+G* | -3836.29998559; Eh | ||||
27-Jun-2018 | cluster-PBE-2 | Ortuño, Manuel | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | SDD; 6-31G**; 6-31+G* | -3836.28872365; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-OH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | SDD 6-31G** 6-31+G* GEN | -3078.62356007; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | SDD 6-31G** 6-31+G* GEN | -3077.98573653; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-OOH | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | SDD 6-31G** 6-31+G* GEN | -3153.69119843; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 PBE-MOF | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UPBEPBE | SDD 6-31G** 6-31+G* GEN | -3002.85584360; Eh |
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