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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2026 | ts2_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -2298.8998212; Eh | |||
 | 5-Feb-2026 | ts1_m06 | Li, Yingzi | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -2299.0660603; Eh | |||
 | 5-Feb-2026 | int5_m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -2647.751283; Eh | |||
 | 5-Feb-2026 | PdL1_m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | DEF2TZVP | -1432.188138; Eh | |||
 | 5-Feb-2026 | ts3_m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -2647.7071499; Eh | |||
 | 5-Feb-2026 | int5 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | GENECP | -2648.67339753; Eh | |||
 | 5-Feb-2026 | int7 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2648.80072584; Eh | |||
 | 5-Feb-2026 | int6 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2648.79499273; Eh | |||
 | 5-Feb-2026 | int8 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2648.78351932; Eh | |||
 | 5-Feb-2026 | PdL1 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -1432.54902963; Eh |
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- 748 Reaction mechanisms
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