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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Apr-2024 | /2_1 frq_opt_w_al_2cis | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -7840.57448895; Eh | |||
| 10-Apr-2024 | /1_1 explsolv_opt_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5141.97216357; Eh | |||
| 10-Apr-2024 | /1_1 es_opt148_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23635760; Eh | |||
| 10-Apr-2024 | frq_expsolv_bc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2480.90746196; Eh | |||
| 10-Apr-2024 | /Electronic_spectra cam_uv_explsolv_opt_w_al_1 | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP | -5140.22737267; Eh | |||
| 10-Apr-2024 | /Electronic_spectra cam_uv_opt_w_al_2trans | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP | -7837.90836678; Eh | |||
| 10-Apr-2024 | /Electronic_spectra cam_uv_opt_w_al_2cis | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP | -7837.91922466; Eh | |||
| 10-Apr-2024 | frq_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point Minimum | DFT | def2-TZVP | -2443.43902381; Eh | |||
| 10-Apr-2024 | opt_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2442.83969152; Eh | |||
| 10-Apr-2024 | /Electronic_spectra cam_uv_opt_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP | -2442.52519510; Eh |
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