Browsing by Author Besora, Maria
Showing results 2436 to 2455 of 4310
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Nov-2018 | /vacuum/complexes nh2rush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1746.21541464; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2snme3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -179.088800723; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2tame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -272.659095677; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2ticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1495.12821572; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2wco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -689.935126168; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2yh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -476.088793503; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2znch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -323.026309329; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2zncl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1663.88750267; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2znnh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -339.442069210; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2ZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2404.44318005; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh2zrome3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -448.638992910; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh3agnhc | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -429.641543738; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh3alcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -1679.85023787; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh3aucl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1573.00011116; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh3aucn | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -285.234459473; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh3auph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -535.321997959; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh3conh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -484.295536523; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh3crh2o5triplete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -525.240248159; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh3cro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -369.295451965; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes nh3cuch3_2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -293.855212432; Eh |