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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Aug-2023 | /workflow/mol_1 Freq | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1 SOC | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1 NAC | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/opt T4 | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | TDDFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/opt T3 | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | TDDFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/opt T2 | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | TDDFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/opt T1 | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | TDDFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/opt S1 | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | TDDFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb S1T | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb T1S | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb T1T | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb T2S | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb T2T | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb T3S | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb T3T | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb T4S | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb T4T | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /workflow/mol_1/comb S1S | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /campaign/mol_1 Freq | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /campaign/mol_1 SOC | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - |