Browsing by Author Besora, Maria
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Nov-2018 | /vacuum/complexes h2oznnh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -359.465857466; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2oZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2424.96231319; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2ozrome3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -468.878320578; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2pdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -815.803595140; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2pdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -472.280602346; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2ptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -619.872210592; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2ptph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -463.738538576; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2rhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -492.703588141; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2rush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1691.34900609; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2sagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -772.450051977; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2salcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -2022.64297411; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2saucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1915.80368051; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2saucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -628.044307986; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2sauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -878.127785691; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2sconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -827.092825154; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2scrh2o5trip | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -868.048854350; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2scro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -712.092266601; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2scuch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -636.665144880; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2scucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -689.621655981; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2scunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -765.907684834; Eh |