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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Apr-2023 | /adducts frq_opt_bc6f5_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5459.66008160; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bf3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3575.14083894; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bf3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3574.03745019; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.43161406; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1752.70681872; Eh | |||
 | 6-Apr-2023 | /hia HbEt3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -263.23735173; Eh | |||
 | 6-Apr-2023 | /hia Hbh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -27.19716089; Eh | |||
 | 6-Apr-2023 | /fia Fbf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -424.62696969; 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 | /transeff frq_opt_Br_bcl3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6780.38876150; Eh |
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