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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_bcl3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum; Single point Minimum | DFT | def2-TZVP | -4656.20348896; -4656.20349003; Eh; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bbr3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -11008.72087227; Eh | ||||
6-Apr-2023 | /fia frq_boh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -252.61731477; Eh | ||||
6-Apr-2023 | /hia hydride | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -0.64495021; Eh | ||||
6-Apr-2023 | /transeff frq_opt_F_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5810.49186283; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_phosphirene_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3720.22617765; Eh | ||||
6-Apr-2023 | /adducts frq_optTS_bph3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3969.34594195; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bch3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -3405.07860720; Eh | ||||
6-Apr-2023 | /fia frq_bnc6f53 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4557.96623327; Eh | ||||
6-Apr-2023 | /fia Fboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -352.65875472; Eh |
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- 171 Cooperative effects
- 171 Lewis acids
- 171 Molecular orbitals