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 h2oagnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -449.483832845; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2oalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -1699.69594244; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2oaucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1592.83340716; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2oaucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -305.072632687; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2oauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -555.154227358; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2oconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -504.134199019; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ocrh2o5triplete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -545.090252613; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ocro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -389.132122855; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ocuch3_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -313.702847605; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ocucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -366.657963855; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ocunh33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -442.951069840; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ofecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1120.55404770; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ofecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1581.10938585; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ofecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1581.24457480; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ofeco4axial | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -653.734932691; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ogacl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1459.26578331; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ohgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -252.898990989; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2oincl2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -998.549295762; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2oircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -980.315699150; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes h2ok | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -104.601591062; Eh |