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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-May-2025 | TDDFT_CF3SO2Cl | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -1345.8926822; Eh | |||
 | 3-Feb-2025 | cyc-radical | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -235.3149792; Eh | |||
 | 3-Feb-2025 | prod-biphbiph | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -925.7900082; Eh | |||
 | 3-Feb-2025 | prod-biphcyc | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -698.2754438; Eh | |||
 | 3-Feb-2025 | biph-radical | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -462.8019372; Eh | |||
 | 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 sp_I2 | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -40.5401781; Eh | |||
 | 25-Sep-2025 | /side_reactions sp_I3a | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -789.2868341; Eh | |||
 | 3-Feb-2025 | lni0br-t | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -5128.9852176; Eh | |||
 | 3-Feb-2025 | ts-br-abstraction-biph | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ GEN | -5591.5729923; Eh |
Results 11691-11700 of 12842 (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