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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2026 | int4 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GENECP | -2111.04458346; Eh | |||
 | 5-Feb-2026 | ts3 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GENECP | -2648.63367589; Eh | |||
 | 5-Feb-2026 | ts2 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UB3LYP | GENECP | -2299.62466382; Eh | |||
 | 5-Feb-2026 | ts1 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RB3LYP | GENECP | -2299.77426972; Eh | |||
 | 5-Feb-2026 | Cz_TDDFT_m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06; TD-FC | DEF2TZVP | -2424.3671265; Eh | |||
 | 5-Feb-2026 | Cz_triplet_m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -2424.2846539; Eh | |||
 | 5-Feb-2026 | Cz_radical_m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -2424.4917822; Eh | |||
 | 5-Feb-2026 | int1_m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -2299.0912651; Eh | |||
 | 5-Feb-2026 | int2_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -2299.0866073; Eh | |||
 | 5-Feb-2026 | int3_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -2298.9027252; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
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- 322 Halides
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- 294 Imine Condensation
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