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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 | /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 | /fia frq_bnc6f53 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4557.96623327; Eh | |||
 | 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 | /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 |
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