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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Apr-2023 | /hia frq_Hbsh3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1222.21655846; Eh | ||||
6-Apr-2023 | /adducts frq_optTS_bph3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum; Single point Minimum | DFT | def2-TZVP | -3970.45131282; -3970.45131305; Eh; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_bOTf3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6170.87009713; Eh | ||||
6-Apr-2023 | /electrochem frq_opt_bi3_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -4178.53798498; Eh | ||||
6-Apr-2023 | /adducts frq_opt_bch3_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3395.04436055; 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 | ||||
6-Apr-2023 | /hia frq_Hbbr3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7749.01748489; Eh | ||||
6-Apr-2023 | /fia bph3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -720.06127549; Eh | ||||
6-Apr-2023 | /fia bcl3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1405.75515696; Eh | ||||
6-Apr-2023 | /transeff frq_opt_I_bPh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3818.06508851; Eh |
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