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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 imidazolircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1130.16485817; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolcro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -538.971896077; Eh | ||||
9-Nov-2018 | /vacuum/complexes imidazolalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g* | -1849.52878386; Eh | ||||
9-Nov-2018 | /vacuum/complexes heznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -269.662518643; Eh | ||||
9-Nov-2018 | /vacuum/complexes hepdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -817.523485131; Eh | ||||
9-Nov-2018 | /vacuum/complexes hemosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -1267.24930224; Eh | ||||
9-Nov-2018 | /vacuum/complexes hemno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -332.425995206; Eh | ||||
9-Nov-2018 | /vacuum/complexes hek | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -31.0589441082; Eh | ||||
9-Nov-2018 | /vacuum/complexes hecro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -315.558996738; Eh | ||||
9-Nov-2018 | /vacuum/complexes h2sznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -666.200598147; Eh |
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