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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2025 | /System_B_without_the_silyl_group BTS2 | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1887.16408829; Eh | |||
 | 10-Sep-2025 | /System_B_without_the_silyl_group Be | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1887.18189014; Eh | |||
 | 10-Sep-2025 | /System_B_without_the_silyl_group Bc | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1986.42752245; Eh | |||
 | 10-Sep-2025 | /System_B_without_the_silyl_group Ba | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -872.754233927; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ Si | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -693.476348853; Eh | |||
 | 25-Sep-2025 | /side_reactions ts_methanol_protonation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -671.515102491; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism ts_rad_OMe_release | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -567.437357890; Eh | |||
 | 25-Sep-2025 | /side_reactions ts_methanol_formation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -671.424977076; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism ts_HFIP_regeneration | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -1345.01529455; Eh | |||
 | 25-Sep-2025 | /side_reactions ts_rad_HFIP_change | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -788.493143114; Eh |
Results 11771-11780 of 12948 (Search time: 0.008 seconds).
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- 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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