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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_bc6f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2209.25574449; Eh | |||
 | 6-Apr-2023 | /fia sime3_1_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -409.10802482; 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_bcl3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1405.75535233; Eh | |||
 | 6-Apr-2023 | /fia bcl3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -1405.75515696; Eh | |||
 | 6-Apr-2023 | /fia bh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -26.43024062; 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_bph3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -720.06163616; Eh | |||
 | 6-Apr-2023 | /fia frq_bch33 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -144.64773146; Eh | |||
 | 6-Apr-2023 | /fia frq_boh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -252.61731477; Eh |
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