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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | 7_wb97xd | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | GENECP | -2462.8259015; Eh | |||
 | 20-May-2025 | 8_b3lyp | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | -2992.97222859; Eh | |||
 | 20-May-2025 | 7_m062x | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | GENECP | -2462.2911948; Eh | |||
 | 20-May-2025 | 7_m06 | Arranz, Isabel | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM06 | GENECP | -2462.1767831; Eh | |||
 | 17-Jul-2025 | 16a__m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) | -1579.0180661; Eh | |||
 | 17-Jul-2025 | 16a_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) | -1579.4805906; Eh | |||
 | 17-Jul-2025 | 21a__m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06 | 6-311+G(D,P) | -1621.8679259; Eh | |||
 | 17-Jul-2025 | TS5_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06 | GENECP | -6507.8210589; Eh | |||
 | 17-Jul-2025 | TS3_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06 | GENECP | -6507.8197964; Eh | |||
 | 17-Jul-2025 | TS2_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06 | GENECP | -6507.7987324; Eh |
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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
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- 294 Imine Condensation
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