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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Nov-2018 | /water/complexes aq-piridinafecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1753.2146311; Eh | ||||
9-Nov-2018 | /vacuum/complexes nme3fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1218.66047091; Eh | ||||
8-Nov-2018 | /water/complexes aq-ph3fecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1848.0396922; Eh | ||||
8-Nov-2018 | /water/complexes aq-ph3cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -709.9694464; Eh | ||||
8-Nov-2018 | /water/complexes aq-ph3fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1387.401492; Eh | ||||
9-Nov-2018 | /vacuum/complexes nme3cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -541.052623948; Eh | ||||
8-Nov-2018 | /water/complexes aq-pcl3fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -2766.2318352; Eh | ||||
8-Nov-2018 | /water/complexes aq-pcl3cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -2088.8045996; Eh | ||||
8-Nov-2018 | /water/complexes aq-pcl3fecl3-bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -3226.8921943; Eh | ||||
8-Nov-2018 | /water/complexes aq-ohfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1120.2837113; Eh |
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