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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_bbr3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7748.25296179; Eh | ||||
6-Apr-2023 | /hia Hbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -918.88515885; Eh | ||||
6-Apr-2023 | /fia bch33 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -144.64497051; Eh | ||||
6-Apr-2023 | /fia bi3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -918.25247288; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_bc2f53_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5012.37911308; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_phosphirene_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3719.85430542; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bc6f5_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5469.68173581; Eh | ||||
6-Apr-2023 | /transeff frq_opt_I_bcl3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4503.80064847; Eh | ||||
6-Apr-2023 | /adducts frq_optTS_boh3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3501.89140849; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bi3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4168.94763715; Eh |
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