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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Nov-2018 | /water//water complexes aq-bpinptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -873.0421189; Eh | |||
 | 9-Nov-2018 | /noDisp/complexes sin-fenilomemno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -676.127259; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes fenilno2niph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -950.316695779; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes sime3zrome3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -801.920356526; Eh | |||
 | 9-Nov-2018 | /vacuum/complexes hptph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -463.194847676; Eh | |||
 | 8-Nov-2018 | /water/complexes aq-fenilometicl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1785.3406729; Eh | |||
 | 8-Nov-2018 | /water/complexes aq-piridinaticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1687.3017044; Eh | |||
 | 9-Nov-2018 | /water//water complexes aq-ch3-tame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -256.586237; Eh | |||
 | 9-Nov-2018 | /noDisp/complexes sin-nhcalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -1849.4917522; Eh | |||
 | 8-Nov-2018 | /water/complexes aq-xek_newfix | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | sdd | -43.7977133; Eh |
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