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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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/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/TS1_dcm TS1_opt+freq_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | 6-31+G(D,P) SDD GENECP | -1870.84554775; 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_sp_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1871.355772; 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/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 | ||||
9-Jun-2023 | /DCM_FES/propyne propyne_sp_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -116.5511972; Eh | ||||
9-Jun-2023 | /HFIP_FES/Cl Cl_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -460.285485806; Eh | ||||
9-Jun-2023 | /HFIP_FES/C_AuClIPr_HFIP AuClIPr_HFIP_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -2543.51078004; Eh |
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