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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_optTS_alcl3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4873.92411242; 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 | /adducts frq_opt_bsh3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4471.90664333; Eh | |||
 | 6-Apr-2023 | /fia frq_Fbc6f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2309.34921986; Eh | |||
 | 6-Apr-2023 | /hia frq_Hbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1406.50983159; Eh | |||
 | 6-Apr-2023 | /fia frq_bc6f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2209.25574449; Eh | |||
 | 6-Apr-2023 | /fia frq_bch33 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -144.64773146; Eh | |||
 | 6-Apr-2023 | /fia Fbbr3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -7848.14006630; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bOTf3_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6170.66677183; Eh | |||
 | 6-Apr-2023 | /transeff frq_opt_OH_bcl3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4281.78721772; Eh |
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