Browsing by Author Pires-Valverde, Danillo
Showing results 1 to 20 of 92
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2024 | /PBE0/optimizations cyclazine_optS1 | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -516.990594490; Eh | |||
 | 19-Mar-2024 | /PBE0/optimizations cyclazine_optT1 | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -516.990585144; Eh | |||
 | 19-Mar-2024 | /PBE0/optimizations heptazine_optS1 | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -613.228916685; 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 | /PBE0/optimizations pentazine_optS1 | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -581.161447580; Eh | |||
 | 19-Mar-2024 | /PBE0/optimizations pentazine_optT1 | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -581.162334058; Eh | |||
 | 19-Mar-2024 | /PBE0/vibrational_analysis Cyclazine-negative | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -516.990594490; Eh | |||
 | 19-Mar-2024 | /PBE0/vibrational_analysis Cyclazine-positive | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -516.990594490; Eh | |||
 | 19-Mar-2024 | /PBE0/vibrational_analysis Heptazine-negative | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -613.228916685; Eh | |||
 | 19-Mar-2024 | /PBE0/vibrational_analysis Heptazine-positive | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -613.228916685; Eh | |||
 | 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 | /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 | /RMS-CASPT2/optimizations cyclazine_optS0 | Pires-Valverde, Danillo | Molcas; 23.02 | Geometry optimization | CASSCF; CASPT2 | DEF2-TZVP | - | |||
 | 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 cyclazine_optS1 | Pires-Valverde, Danillo | Molcas; 23.02 | Geometry optimization | CASSCF; CASPT2 | DEF2-TZVP | - | |||
 | 19-Mar-2024 | /RMS-CASPT2/optimizations cyclazine_optS1S2 | Pires-Valverde, Danillo | Molcas; 23.06 | 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_optS2 | Pires-Valverde, Danillo | Molcas; 23.06 | Geometry optimization | CASSCF; CASPT2 | DEF2-TZVP | - | |||
 | 19-Mar-2024 | /RMS-CASPT2/optimizations cyclazine_optT1 | Pires-Valverde, Danillo | Molcas; 23.02 | Geometry optimization | CASSCF; CASPT2 | DEF2-TZVP | - | |||
 | 19-Mar-2024 | /RMS-CASPT2/optimizations heptazine_optS0 | Pires-Valverde, Danillo | Molcas; 22.06 | Geometry optimization | HF; HF; CASPT2 | DEF2-SVP | - |