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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | /electrochem frq_opt_uks_bch3_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point | DFT | def2-TZVP | -3405.07865248; 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 | /electrochem frq_opt_phosphirene_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3720.05890317; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_re_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.43161406; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_re_1_2 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.26632026; Eh | |||
 | 6-Apr-2023 | /electrochem frq_opt_re_2_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -3260.06379503; Eh | |||
 | 6-Apr-2023 | /fia Hbc2f5_-1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1752.70346534; Eh | |||
 | 6-Apr-2023 | /fia bc6f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2207.95223455; Eh |
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