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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 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 | ||||
9-Nov-2018 | /vacuum/complexes scnnbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -771.996032360; Eh | ||||
9-Nov-2018 | /vacuum/complexes scnauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -970.020502250; Eh | ||||
9-Nov-2018 | /vacuum/complexes scncro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -803.881416695; Eh | ||||
9-Nov-2018 | /vacuum/complexes piridinaZrCl5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -2596.84169688; Eh | ||||
9-Nov-2018 | /vacuum/complexes piridinamno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -577.992593158; Eh |
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