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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 fenilomepdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -817.319863775; Eh | ||||
9-Nov-2018 | /vacuum/complexes fenilomemno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -676.145270386; Eh | ||||
9-Nov-2018 | /vacuum/complexes scnpdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1305.92430405; Eh | ||||
9-Nov-2018 | /vacuum/complexes fenilomeoso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -662.277477110; Eh | ||||
9-Nov-2018 | /vacuum/complexes scnmosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1755.72224957; Eh | ||||
9-Nov-2018 | /vacuum/complexes fenilomeptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -964.891609727; Eh | ||||
9-Nov-2018 | /vacuum/complexes fenilno2wco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1070.17684203; Eh | ||||
9-Nov-2018 | /vacuum/complexes scnalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -2114.43209016; Eh | ||||
9-Nov-2018 | /vacuum/complexes fenilno2ZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -2784.66891498; Eh | ||||
9-Nov-2018 | /vacuum/complexes fenilno2ticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1875.30322168; Eh |
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- 592 Gaussian