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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_bcl3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4666.21727136; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bh3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3275.94586021; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.26632026; Eh | |||
 | 6-Apr-2023 | /hia HbOTf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2911.17416296; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbph3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -720.77409010; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -27.35663936; Eh | |||
 | 6-Apr-2023 | /fia frq_bsh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1221.50031857; Eh | |||
 | 6-Apr-2023 | /fia frq_bcl3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1405.75535233; Eh | |||
 | 6-Apr-2023 | /fia bc2f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1751.87033840; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_Br_bPh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6094.65330975; Eh |
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