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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-ohcunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -442.8116704; Eh | ||||
8-Nov-2018 | /water/complexes aq-ohfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1580.8640976; Eh | ||||
8-Nov-2018 | /water/complexes aq-ocunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -442.2795072; Eh | ||||
8-Nov-2018 | /water/complexes aq-ofecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1119.8299287; Eh | ||||
8-Nov-2018 | /water/complexes aq-ofecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1580.3350388; Eh | ||||
8-Nov-2018 | /water/complexes aq-nhcfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1731.1255381; Eh | ||||
8-Nov-2018 | /water/complexes aq-nhcfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1270.5088646; Eh | ||||
8-Nov-2018 | /water/complexes aq-nh3fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1100.846139; Eh | ||||
8-Nov-2018 | /water/complexes aq-nh3fecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1561.4765577; Eh | ||||
8-Nov-2018 | /water/complexes aq-nh3cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -423.4119681; Eh |
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