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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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/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/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/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 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 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 | /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 Cyclazine-negative | Pires-Valverde, Danillo | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RPBE1PBE; TDA-FC | DEF2TZVP | -516.990594490; 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 |
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