Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9-Nov-2018 | /water//water complexes aq-h2ok | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -104.7110609; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-h2ofecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1120.6891452; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-h2onbnh24 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -357.2463884; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-h2mno3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -330.8374979; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-h2oticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1515.4057994; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-h2orush4 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1766.6343204; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-h2ocro3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -389.1588636; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-h2ooso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -392.285877; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-h2oconh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -504.7724076; Eh | ||||
| 9-Nov-2018 | /water//water complexes aq-h2fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1045.394891; Eh |
Results 4101-4110 of 12842 (Search time: 0.004 seconds).
Discover
Subject
- 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
- next >
Calculation type