Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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_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_bc6f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -2209.25574449; 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_bsh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1221.50031857; Eh | |||
 | 6-Apr-2023 | /fia frq_boh3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -252.61731477; Eh | |||
 | 6-Apr-2023 | /fia frq_bbr3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -7748.25296179; Eh | |||
 | 6-Apr-2023 | /fia frq_bi3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -918.48479173; Eh |
Results 1-10 of 171 (Search time: 0.001 seconds).