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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/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/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/A_AuClIPr+propyne AuClIPr+propyne_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1871.3536297; Eh | ||||
9-Jun-2023 | /HFIP_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1871.3331698; Eh | ||||
9-Jun-2023 | /HFIP_FES/1_AuClIPr AuClIPr_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1754.7965997; Eh | ||||
9-Jun-2023 | /HFIP_FES/HFIP hfip3_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -2368.5392134; Eh | ||||
9-Jun-2023 | /HFIP_FES/E_AuClIPrHFIP+propyne AuClIPrHFIP+propyne_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -2660.8795248; Eh |
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