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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_2trans | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVP | -7840.57126419; Eh | ||||
10-Apr-2024 | /1_1 explsolv_opt_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23781123; Eh | ||||
10-Apr-2024 | /Electronic_spectra cam_uv_explsolv_opt_w_b_1 | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP | -4922.56440179; Eh |
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- 18 DFT