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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 h2oznnh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -359.465857466; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes hyh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -420.663068651; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes ffecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1604.67365809; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes hhgi2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -177.143799931; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes bpinznnh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -537.512313804; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes bpinzrome3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -646.647464652; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fyh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -520.022200987; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2ofecl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | UB3LYP | 6-31+g*; sdd | -1581.10938585; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes h2yh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -420.751052263; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes hfecl3- | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1505.29707756; Eh |
Results 7191-7200 of 12842 (Search time: 0.006 seconds).
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- 748 Reaction mechanisms
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- 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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