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Collection hits:
| Collection Name |
|---|
| Mechanochemical Rate Enhancement |
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Mar-2026 | Anthraquinone | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -688.5236828; Eh | |||
 | 12-Mar-2026 | Anthracene | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -539.2828776; Eh | |||
 | 12-Mar-2026 | TS1 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -1227.7812646; Eh | |||
 | 5-Nov-2025 | III-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -911.1177712; Eh | |||
 | 5-Nov-2025 | IV-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -911.1896285; Eh | |||
 | 5-Nov-2025 | II-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -911.0127393; Eh | |||
 | 5-Nov-2025 | V-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM062X | DEF2TZVP | -910.9855809; Eh | |||
 | 5-Nov-2025 | I-1a-MeOAc | Díaz-Ruiz, Marina | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RM062X | DEF2TZVP | -910.9192049; Eh | |||
 | 5-Nov-2025 | TS2-1f | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | DEF2TZVP | -914.2329718; Eh |
Results 12301-12310 of 12354 (Search time: 0.008 seconds).
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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
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