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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/comb T1T | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 4-Aug-2023 | /campaign/mol_1 NAC | Garcia, Sergio | Orca; 5.0.3; RELEASE | Single point | DFT | def2-SVP | - | |||
 | 19-Mar-2024 | /PBE0/vibrational_analysis Pentazine-positive | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -581.161447580; Eh | |||
 | 19-Mar-2024 | /PBE0/optimizations heptazine_optT1 | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -613.238726095; Eh | |||
 | 19-Mar-2024 | /RMS-CASPT2/optimizations cyclazine_optS0S1 | Pires-Valverde, Danillo | Molcas; 23.02 | Single point Incomplete | CASSCF; CASPT2 | DEF2-TZVP | - | |||
 | 19-Mar-2024 | /RMS-CASPT2/optimizations pentazine_optS1T1 | Pires-Valverde, Danillo | Molcas; 23.02 | Geometry optimization | CASSCF; CASPT2 | DEF2-TZVP | - | |||
 | 19-Mar-2024 | /RMS-CASPT2/optimizations cyclazine_optS1T1 | Pires-Valverde, Danillo | Molcas; 23.02 | Single point | CASSCF; CASPT2 | DEF2-TZVP | - | |||
 | 19-Mar-2024 | /RMS-CASPT2/optimizations cyclazine_optS0 | Pires-Valverde, Danillo | Molcas; 23.02 | Geometry optimization | CASSCF; CASPT2 | DEF2-TZVP | - | |||
 | 19-Mar-2024 | /RMS-CASPT2/optimizations pentazine_optS2 | Pires-Valverde, Danillo | Molcas; 23.02 | Geometry optimization | CASSCF; CASPT2 | DEF2-TZVP | - |
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