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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Apr-2025 | A | Puggioli, Alessio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ LANL2DZ GEN | -4090.53258099; Eh | |||
 | 11-Apr-2025 | TS1 | Puggioli, Alessio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVDZ LANL2DZ GEN | -4878.52767785; Eh | |||
 | 11-Apr-2025 | 1aa | Puggioli, Alessio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -787.968492895; Eh | |||
 | 20-May-2025 | TDDFT_EDA_cyclohexene_PhSO2I | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -1311.9888711; Eh | |||
 | 20-May-2025 | TDDFT_EDA_pentene_PhSO2I | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RPBEPBE; TD-FC | DEF2TZVP | -1273.901528; Eh | |||
 | 20-May-2025 | opt_triplet_PhSO2I | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -1077.62064653; Eh | |||
 | 20-May-2025 | sp_triplet_PhSO2I | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -1078.2447233; Eh | |||
 | 20-May-2025 | opt_cyc-III | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1312.22393369; Eh | |||
 | 20-May-2025 | sp_cyc-III | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -1313.1092455; Eh | |||
 | 20-May-2025 | sp_²cyc-II | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | DEF2TZVPP | -1015.2344068; Eh |
Results 541-550 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