Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2025 | TMPH | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -409.199248635; Eh | |||
 | 10-Sep-2025 | Cl_sub | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -809.822888183; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_ts_I1a_protonation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -1009.4861236; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_ts_methanol_protonation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -672.2649284; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_ts_rad_OMe_release | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -568.093562; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_ts_methanol_formation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -672.1756554; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_ts_HFIP_regeneration | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -1346.571787; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_ts_methane_formation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -596.9228271; Eh | |||
 | 25-Sep-2025 | /HFIP_mechanism sp_3a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -556.0763296; Eh | |||
 | 17-Jul-2025 | ts2_21c__m06 | Li, Yingzi | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM06 | GENECP | -4508.9348587; Eh |
Results 11741-11750 of 12948 (Search time: 0.008 seconds).
Discover
Subject
- 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
- next >
Calculation type