Browsing by Subject Transition metals
Showing results 228 to 247 of 374
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /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 | explsolv_alc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2698.53617358; Eh | |||
 | 10-Apr-2024 | explsolv_bc6f5 | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2480.78339420; Eh | |||
 | 6-Apr-2023 | /fia bbr3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -7748.21257639; Eh | |||
 | 6-Apr-2023 | /fia bc2f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1751.87033840; Eh | |||
 | 6-Apr-2023 | /fia bc6f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2207.95223455; Eh | |||
 | 6-Apr-2023 | /fia bch33 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -144.64497051; Eh | |||
 | 6-Apr-2023 | /fia bcl3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1405.75515696; Eh | |||
 | 6-Apr-2023 | /fia bf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -324.47073568; Eh | |||
 | 6-Apr-2023 | /fia bh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -26.43024062; Eh | |||
 | 6-Apr-2023 | /fia bi3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -918.25247288; Eh | |||
 | 6-Apr-2023 | /fia boh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -252.54374678; Eh | |||
 | 6-Apr-2023 | /fia bOTf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2910.37906274; Eh | |||
 | 6-Apr-2023 | /fia bph3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -720.06127549; Eh | |||
 | 6-Apr-2023 | /fia bsh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1220.70984234; Eh | |||
 | 6-Apr-2023 | /fia Fbbr3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -7848.14006630; Eh | |||
 | 6-Apr-2023 | /fia Fbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1852.03155582; Eh | |||
 | 6-Apr-2023 | /fia Fbc6f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2307.97916148; Eh | |||
 | 6-Apr-2023 | /fia Fbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -244.66310757; Eh |