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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 boh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -252.54374678; Eh | |||
 | 6-Apr-2023 | /fia bi3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -918.25247288; 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_bOTf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2910.40281523; Eh | |||
 | 6-Apr-2023 | /fia sime3F_0_1 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -509.30903155; Eh | |||
 | 6-Apr-2023 | /fia frq_bc2f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1751.89099299; 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_bh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -26.60654548; 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 bf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -324.47073568; Eh |
Results 11-20 of 171 (Search time: 0.001 seconds).