Browsing by Author Nelson, David
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Oct-2021 | /ArX 2-pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -707.7591977; Eh | ||||
12-Oct-2021 | /ArX 3-pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -707.754282; Eh | ||||
12-Oct-2021 | /ArX 4-pyCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -707.7555548; Eh | ||||
12-Oct-2021 | /ArX PhCl | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -691.7159853; Eh | ||||
12-Oct-2021 | /COD COD | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06 | 6-311+G(D,P) GENECP | -311.8618736; Eh | ||||
2-Sep-2023 | /common/iodobenzene iodobenzene | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -527.938541240; Eh | ||||
2-Sep-2023 | /common/iodobenzene iodobenzene_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -528.4234603; Eh | ||||
2-Sep-2023 | /common/iodobenzene iodobenzene_tzvp-as-radanion | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -528.4348363; Eh | ||||
2-Sep-2023 | /common/iodobenzene_radical_anion iodobenzene_radical_anion | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -527.944826608; Eh | ||||
2-Sep-2023 | /common/iodobenzene_radical_anion iodobenzene_radical_anion_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -528.4785337; Eh | ||||
2-Sep-2023 | /common/iodobenzene_radical_anion iodobenzene_radical_anion_tzvp-as-singlet | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -528.3436564; Eh | ||||
2-Sep-2023 | /common/phenyl_radical phenyl_radical | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -231.147647037; Eh | ||||
2-Sep-2023 | /common/phenyl_radical phenyl_radical_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -231.3478792; Eh | ||||
9-Jun-2023 | /DCM_FES/1_AuClIPr AuClIPr_opt+freq_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -1754.34819631; Eh | ||||
9-Jun-2023 | /DCM_FES/1_AuClIPr AuClIPr_sp_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1754.8179159; Eh | ||||
9-Jun-2023 | /DCM_FES/A_AuClIPr+propyne AuClIPr+propyne_opt+freq_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -1870.86631188; Eh | ||||
9-Jun-2023 | /DCM_FES/A_AuClIPr+propyne AuClIPr+propyne_sp_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1871.3782555; Eh | ||||
9-Jun-2023 | /DCM_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_opt+freq_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -1870.84675385; Eh | ||||
9-Jun-2023 | /DCM_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_sp_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1871.355772; Eh | ||||
9-Jun-2023 | /DCM_FES/Cl Cl_opt+freq_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) GENECP | -460.220619511; Eh |