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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/propyne propyne_opt+freq_dcm | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) GENECP | -116.507658390; 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/A_AuClIPr+propyne AuClIPr+propyne_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -1870.84157442; Eh | ||||
9-Jun-2023 | /HFIP_FES/B_AuIPrpropyne+Cl AuIPrpropyne+Cl_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -1870.82404990; Eh | ||||
9-Jun-2023 | /HFIP_FES/1_AuClIPr AuClIPr_opt+freq | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -1754.32681555; 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/C_AuClIPr_HFIP AuClIPr_HFIP_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -2544.3218745; 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/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/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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