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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Apr-2024 | opt_w | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -2442.83969152; Eh | |||
 | 10-Apr-2024 | /NNLA_PES opt_148_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5141.94494098; Eh | |||
 | 10-Apr-2024 | /1_1 explsolv_opt_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5141.97216357; Eh | |||
 | 10-Apr-2024 | /1_1 explsolv_opt_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23781123; Eh | |||
 | 10-Apr-2024 | /NNLA_PES ltang_es_w_al | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -5142.01070964; Eh | |||
 | 10-Apr-2024 | /NNLA_PES ltang_es_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.34955252; Eh | |||
 | 10-Apr-2024 | /1_1 es_opt148_w_b | Martins, Frederico | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVP | -4924.23635760; Eh | |||
 | 6-Apr-2023 | /fia bOTf3 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -2910.37906274; Eh | |||
 | 6-Apr-2023 | /fia bch33 | Martins, Frederico | Orca; 5.0.2; RELEASE | Geometry optimization | DFT | def2-TZVP | -144.64497051; Eh |
Results 41-49 of 49 (Search time: 0.001 seconds).