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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Aug-2023 | /campaign/mol_2/opt S1 | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | TDDFT | def2-SVP | - | |||
 | 4-Aug-2023 | /campaign/mol_1/opt S1 | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | TDDFT | def2-SVP | - | |||
 | 4-Aug-2023 | /campaign/mol_1/opt T1 | Garcia, Sergio | Orca; 5.0.3; RELEASE | Geometry optimization | TDDFT | 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 | /campaign/mol_2/comb S1T | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /campaign/mol_2/comb S1S | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /campaign/mol_1/comb S1T | 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 | - | |||
 | 19-Mar-2024 | /PBE0/vibrational_analysis Pentazine-negative | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -581.161447580; Eh | |||
 | 19-Mar-2024 | /RMS-CASPT2/optimizations pentazine_optS0S1 | Pires-Valverde, Danillo | Molcas; 23.02 | Geometry optimization | CASSCF; CASPT2 | DEF2-TZVP | - |
Results 21-30 of 5215 (Search time: 0.002 seconds).