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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /fia frq_Fbbr3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7848.37069828; Eh | |||
 | 6-Apr-2023 | /fia frq_Fbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1505.86629602; Eh | |||
 | 6-Apr-2023 | /fia frq_Fbh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -126.70088468; 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 frq_Fboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -352.66031689; Eh | |||
 | 6-Apr-2023 | /fia bch33 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -144.64497051; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_F_bOTf3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5800.48092601; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_F_bPh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3620.09724183; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bph3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3980.48102064; Eh | |||
 | 6-Apr-2023 | /fia frq_Fbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1852.04436576; Eh |
Results 161-170 of 171 (Search time: 0.0 seconds).