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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-bpinrush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1944.3659113; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes hetame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -219.264385720; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-brcro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -326.3247543; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-broso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -329.5241646; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes heticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1441.69923747; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-bpinalcl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g* | -1877.4308632; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-brconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -441.9381015; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-bpincro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -566.9143371; Eh | ||||
| 9-Nov-2018 | /water/metal_frag aq-mosh3b3lyp | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1264.4814835; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-bpinmno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -583.992376; Eh |
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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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