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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-nhccunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -593.0676932; Eh | ||||
8-Nov-2018 | /water/complexes aq-ncsfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1996.1159308; Eh | ||||
8-Nov-2018 | /water/complexes aq-nchcunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -460.2577735; Eh | ||||
8-Nov-2018 | /water/complexes aq-nchfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1137.6839936; Eh | ||||
8-Nov-2018 | /water/complexes aq-ncscunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -858.0478707; Eh | ||||
8-Nov-2018 | /water/complexes aq-nchfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1598.3304017; Eh | ||||
8-Nov-2018 | /water/complexes aq-ncsfecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1535.5089876; Eh | ||||
9-Nov-2018 | /noDisp/complexes sin-pcl3fecl3-bai | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -3226.8066377; Eh | ||||
9-Nov-2018 | /noDisp/complexes sin-pcl3fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -2766.0920672; Eh | ||||
9-Nov-2018 | /noDisp/complexes sin-pcl3cunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -2088.4859023; Eh |
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