Browsing by Author Alvarado-Huayhuaz, Jesus
Showing results 1 to 6 of 6
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Jul-2023 | Al-DFO | Alvarado-Huayhuaz, Jesus | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -2153.36148297; Eh | |||
 | 7-Sep-2022 | ASO | Alvarado-Huayhuaz, Jesus | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | - | - | |||
 | 24-Jun-2023 | BH | Alvarado-Huayhuaz, Jesus | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP | -475.45388645; Eh | |||
 | 8-Jul-2023 | Fe-DFO | Alvarado-Huayhuaz, Jesus | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Structure | UB3LYP | 6-31G(D,P) SDD GEN | -2034.78215926; Eh | |||
 | 8-Jul-2023 | Ga-DFO | Alvarado-Huayhuaz, Jesus | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) SDD GEN | -1912.91827509; Eh | |||
 | 24-Jun-2023 | NBH | Alvarado-Huayhuaz, Jesus | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP | -679.96846887; Eh |