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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-Feb-2025 | op-t | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -3600.5160374; Eh | |||
 | 25-Sep-2025 | /side_reactions ts_ketone_formation | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | DEF2SVP | -864.321753430; Eh | |||
 | 25-Sep-2025 | /side_reactions ts_formation_propanediol | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | - | DEF2SVP | -864.041521860; 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 | /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 | /side_reactions sp_²R4a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -789.5198337; 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 |
Results 341-350 of 12354 (Search time: 0.003 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