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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 pcl3fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -2766.10329349; 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 | |||
 | 1-Dec-2017 | /Mechanisms/No_Al/Water_Catalyzed/TS_Water/Freq Freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RwB97XD | - | -533.309771966; 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 |
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