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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_FbOTf3_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3010.53554519; Eh | |||
 | 6-Apr-2023 | /fia Fbc6f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2307.97916148; Eh | |||
 | 6-Apr-2023 | /hia Hbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1752.70346534; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bOTf3_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6170.43746669; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_bOTf3_re_-1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -6170.95454628; Eh | |||
 | 6-Apr-2023 | /adducts frq_optTS_bc2f53_mo_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5002.36514736; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_uks_bi3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -4178.95481033; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_uks_bh3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3287.08158459; Eh | |||
 | 6-Apr-2023 | /adducts frq_opt_bc6f5_w_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -5458.55614047; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_re_-1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.48689586; Eh |
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