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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 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 | ||||
9-Nov-2018 | /vacuum/complexes piridinapdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -719.421133961; Eh | ||||
9-Nov-2018 | /vacuum/complexes fenilomecro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -658.994644104; Eh | ||||
9-Nov-2018 | /vacuum/complexes scnoso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -807.039262970; Eh | ||||
9-Nov-2018 | /vacuum/complexes salcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -2021.50717865; Eh | ||||
9-Nov-2018 | /vacuum/complexes piridinaoso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -563.901451737; Eh |
Results 61-70 of 648 (Search time: 0.001 seconds).