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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 pcl3rush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -3412.20781076; Eh | ||||
9-Nov-2018 | /vacuum/complexes ometicl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1554.33053131; Eh | ||||
9-Nov-2018 | /vacuum/complexes omepdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -929.974812825; Eh | ||||
9-Nov-2018 | /vacuum/complexes omepdph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -586.273723911; Eh | ||||
9-Nov-2018 | /vacuum/complexes omeoso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -431.172998910; Eh | ||||
9-Nov-2018 | /vacuum/complexes omecro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -427.960951458; Eh | ||||
9-Nov-2018 | /vacuum/complexes omeauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -594.078064337; Eh | ||||
9-Nov-2018 | /vacuum/complexes ofenorush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1920.22325173; Eh | ||||
9-Nov-2018 | /vacuum/complexes ofenomosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1494.43685980; Eh | ||||
9-Nov-2018 | /vacuum/complexes ofenomno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -559.658177294; Eh |
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