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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_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_bi3_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -4178.53798498; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bch3_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -3404.90508274; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -6170.87023227; Eh | |||
 | 6-Apr-2023 | /hia hydride | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -0.64495021; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bch3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -3405.07860720; Eh | |||
 | 6-Apr-2023 | /hia frq_bEt3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -262.60831235; Eh | |||
 | 6-Apr-2023 | /fia frq_Fboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -352.66031689; Eh | |||
 | 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 | /Electronic_spectra cam_uv_explsolv_opt_w_al_1 | Martins, Frederico | Orca; 5.0.4; RELEASE | Single point | - | def2-TZVP | -5140.22737267; Eh |
Results 1-10 of 15 (Search time: 0.001 seconds).