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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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/HFIP hfip3_opt+freq | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) GENECP | -2367.51409698; 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_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/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 | ||||
9-Jun-2023 | /HFIP_FES/G_AuIPrpropyne AuIPrpropyne_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15 | 6-31+G(D,P) SDD GENECP | -1410.58563131; 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_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -2660.8693466; Eh | ||||
9-Jun-2023 | /HFIP_FES/TS3_hfip TS3_opt+freq_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RMN15 | 6-31+G(D,P) SDD GENECP | -2660.00869505; Eh |
Results 681-690 of 706 (Search time: 0.001 seconds).
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Subject
- 278 C-H activation
- 278 Olefination
- 278 Palladium
- 60 Homogeneous catalysis
- 47 Gold
- 47 Perfluorinated solvents
- 47 Solvent effects
- 13 Cross-coupling
- 13 Radicals
Method
- 12 RB3LYP