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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 Fbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1505.73519313; Eh | ||||
6-Apr-2023 | /fia bbr3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -7748.21257639; Eh | ||||
6-Apr-2023 | /transeff frq_opt_F_bOTf3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5800.48092601; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_bPh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3980.48104651; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_bh3_re_-1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3287.14135111; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bsh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4481.92537770; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bbr3_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -10997.60983711; Eh | ||||
6-Apr-2023 | /hia frq_HbEt3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -263.30000440; Eh | ||||
6-Apr-2023 | /hia frq_Hbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -145.34556887; Eh | ||||
6-Apr-2023 | /hia frq_Hboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -253.28768160; Eh |
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