Browsing by Subject Lewis acids
Showing results 80 to 99 of 206
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /electrochem frq_opt_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.06379503; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_uks_bch3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -3405.07865248; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_uks_bh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3287.08158459; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_uks_bi3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4178.95481033; 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_explsolv_opt_w_b_1 | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP | -4922.56440179; Eh | |||
| 10-Apr-2024 | /Electronic_spectra cam_uv_opt_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP | -2442.52519510; 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 | /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 |