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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Sep-2023 | /P_radicals/PCy3/PhPCy3-rad PhPCy3-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -1276.81260375; Eh | ||||
2-Sep-2023 | /P_radicals/dippf/dippf+Ph-rad_TS dippf+Ph-rad_TS | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -3035.46445347; Eh | ||||
2-Sep-2023 | /P_radicals/dippf/dippf+Ph-rad dippf+Ph-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -3035.49095192; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Me-rad dppf+Me-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -3295.85569427; Eh | ||||
2-Sep-2023 | /P_radicals/PCy3/PCy3+Ph-rad_TS PCy3+Ph-rad_TS | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -1276.79542441; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Me-rad_TS dppf+Me-rad_TS | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -3295.83083148; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Ph-rad dppf+Ph-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -3487.27335577; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh4-rad PPh4-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -1266.09022486; Eh | ||||
2-Sep-2023 | /P_radicals/dippf/dippf+Ph-TS-cleavage dippf+Ph-TS-cleavage | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -3035.47925043; Eh | ||||
2-Sep-2023 | /common/iodobenzene_radical_anion iodobenzene_radical_anion | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -527.944826608; Eh |
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- 31 Cross-coupling
- 31 Radicals