Browsing by Subject Solvent effects
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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 | /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 | /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/1_AuClIPr AuClIPr_sp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1754.7965997; 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/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_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/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/C2_AuClIPr_HFIP AuClIPr_2HFIP_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -3332.69270309; Eh | |||
 | 9-Jun-2023 | /HFIP_FES/C2_AuClIPr_HFIP AuClIPr_2HFIP_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -3333.8458709; 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 | |||
 | 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/Cl Cl_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) GENECP | -460.226252858; 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/D_AuHFIPIPr+Cl AuHFIPIP+Cl_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -2543.48674823; Eh | |||
 | 9-Jun-2023 | /HFIP_FES/D_AuHFIPIPr+Cl AuHFIPIP+Cl_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -2544.2960182; Eh | |||
 | 9-Jun-2023 | /HFIP_FES/E_AuClIPrHFIP+propyne AuClIPrHFIP+propyne_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -2660.02643976; 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 | |||
 | 9-Jun-2023 | /HFIP_FES/F_AuIPrpropyne+ClHFIP AuIPrpropyne+ClHFIP_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -2660.01808111; Eh |