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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 pcl3conh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2149.71343544; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3rush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2099.6321389; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3tame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -625.9354926; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3ticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1848.4244136; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3wco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1043.3437084; Eh | ||||
9-Nov-2018 | /vacuum/complexes pcl3auph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2200.73484977; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3oso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -725.4814696; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3ptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1028.3094854; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3rhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -901.7614031; Eh | ||||
8-Nov-2018 | /water/complexes aq-sime3pdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1224.1410967; Eh |
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- 3480 Gaussian
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