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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 9-Nov-2018 | /noDisp/complexes sin-nhcoso3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -541.8451187; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes fenilno2auph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point TS | RB3LYP | 6-31+g*; sdd | -915.128528496; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nh3wco5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -690.4790275; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nh3fecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1100.7050635; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nh3ircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -960.4621834; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ncstame4piram | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -707.7493947; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ncsrhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -983.1781029; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nh3rhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -548.1768891; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-nh3conh35 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -484.2558691; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-ncsznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -758.1361143; Eh |
Results 5281-5290 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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