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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-tiofenofecl2sextup_newfix2freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1597.2557704; Eh | ||||
8-Nov-2018 | /water/complexes aq-tiofenofecl3-bai_newfix3freq | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -2057.9044757; Eh | ||||
8-Nov-2018 | /water/complexes aq-xefecl3bai_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1520.2067579; Eh | ||||
8-Nov-2018 | /water/complexes aq-xecrh2o5trip_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -484.4406056; Eh | ||||
8-Nov-2018 | /water/complexes aq-xefecl3-bai_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1520.4180787; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -2088.51369627; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1453.7123772; Eh | ||||
9-Nov-2018 | /noDisp/complexes sin-piridinafecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1753.1041296; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -776.2449979; Eh | ||||
9-Nov-2018 | /vacuum/complexes omefecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1159.56288030; Eh |
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