Browsing by Subject Lewis acids
Showing results 120 to 139 of 206
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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_bf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -324.70469107; Eh | ||||
6-Apr-2023 | /fia frq_bh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -26.60654548; Eh | ||||
6-Apr-2023 | /fia frq_bi3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -918.48479173; 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_boh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -252.61731477; Eh | ||||
6-Apr-2023 | /fia frq_bOTf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2910.40281523; Eh | ||||
6-Apr-2023 | /fia frq_bph3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -720.06163616; Eh | ||||
6-Apr-2023 | /fia frq_bsh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1221.50031857; Eh | ||||
6-Apr-2023 | /fia frq_Fbbr3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7848.37069828; Eh | ||||
6-Apr-2023 | /fia frq_Fbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1852.04436576; 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 | /fia frq_Fbch33_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -244.70685141; Eh | ||||
6-Apr-2023 | /fia frq_Fbcl3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1505.86629602; Eh | ||||
6-Apr-2023 | /fia frq_Fbf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -424.80690519; Eh | ||||
6-Apr-2023 | /fia frq_Fbh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -126.70088468; Eh | ||||
6-Apr-2023 | /fia frq_Fbi3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1018.60394521; Eh | ||||
6-Apr-2023 | /fia frq_Fbnc6f53_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4658.02478070; Eh | ||||
6-Apr-2023 | /fia frq_Fboh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -352.66031689; Eh | ||||
6-Apr-2023 | /fia frq_FbOTf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3010.53554519; Eh | ||||
6-Apr-2023 | /fia frq_Fbph3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -820.12783285; Eh |