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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-coircoph32 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1017.2156363; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-cofecl2sextup | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g*; sdd | -1157.4075745; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-corhh2o5 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -604.8781155; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-comosh3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1377.7155427; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-cnznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -359.9108083; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-coznch3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -380.1009044; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-coticl3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -1552.1473428; Eh | ||||
| 9-Nov-2018 | /noDisp/complexes sin-fauph3 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -578.8113553; Eh | ||||
| 3-Oct-2019 | water_sp2_ts_pdpme32_s_translliulliu | Besora, Maria | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | RB3LYP | 6-31+G(D,P) SDD GEN | -3853.28393345; Eh | ||||
| 9-Nov-2018 | /vacuum/complexes sime3nipf33 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+g*; sdd | -2503.37446987; Eh |
Results 11241-11250 of 12354 (Search time: 0.008 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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