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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-coznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -380.2405093; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-cok | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -141.5938809; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-hniph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -514.6876528; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-clptf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1079.2260057; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-cnoso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -408.9327254; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-coalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -1736.5740915; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-clconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -888.7511053; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-cnrhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -585.2880328; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-clmosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1724.9218113; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes imidazoltame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -442.704642242; Eh |
Results 4621-4630 of 12842 (Search time: 0.005 seconds).
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- 748 Reaction mechanisms
- 705 Density functional calculations
- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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