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 frq_bcl3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1405.75535233; 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 | ||||
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 frq_bc2f5 | Martins, Frederico | Orca; 5.0.2; RELEASE | Single point Minimum | DFT | def2-TZVP | -1751.89099299; Eh |
Results 1-10 of 123 (Search time: 0.001 seconds).
Discover
Subject
Method
- 123 DFT