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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Oct-2016 | p2 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
21-Oct-2016 | e1 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
21-Oct-2016 | b5 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
21-Oct-2016 | b4 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-H₂O | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G** 6-31+G* GEN | -76.4331284690; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-H₂O-freq | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | RB3LYP | 6-31G** 6-31+G* GEN | -76.4331284690; Eh | ||||
6-Nov-2020 | /Cluster-Fe-MOF-74 B3LYP-H₂O-solv | Morales-Vidal, Jordi | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31G** 6-31+G* GEN | -76.4470812; Eh | ||||
1-Oct-2021 | tfmvs_9BBN_m | Jover Modrego, Jesús | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -1152.93333353; Eh | ||||
1-Oct-2021 | tfmvsCOO_am | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -1023.54063123; Eh | ||||
1-Oct-2021 | tfmvsCOO_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP DEF2SVP GEN | -1023.54203523; Eh |
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