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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Sep-2025 | /HFIP_mechanism TDDFT_1a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -556.5531622; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_water | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -76.4741294; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_ts_formation_propanediol | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -865.080042; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_ts_rad_HFIP_change | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -789.445353; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_²R1b | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -557.0769165; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ Se | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1885.14704617; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ Sg | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1885.17666895; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ STS2 | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1885.13165997; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ STS3 | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1885.11334655; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ Sf | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1885.15362507; 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
- 310 C-H activation
- 294 Imine Condensation
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