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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 hwco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -634.578717739; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ik | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | sdd | -39.8237078816; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2tame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -217.542172250; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2optf5singlete | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -695.153310266; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2wco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -635.083388777; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2oticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1515.29786175; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2oznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -343.242896306; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2rhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -492.703588141; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2pdhph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -815.803595140; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes hauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -479.547548229; Eh |
Results 6861-6870 of 12842 (Search time: 0.007 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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