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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/dippf/dippf+Ph-rad dippf+Ph-rad_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3037.0105251; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Ph-rad dppf+Ph-rad_tzvp-as-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3488.9995191; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Ph-rad_TS dppf+Ph-rad_TS_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3489.0731668; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Me-rad_TS dppf+Me-rad_TS_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3297.5151141; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Me-rad dppf+Me-rad_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3297.5364212; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Ph-rad dppf+Ph-rad_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3489.1043882; Eh | ||||
2-Sep-2023 | /common/iodobenzene_radical_anion iodobenzene_radical_anion_tzvp-as-singlet | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -528.3436564; Eh | ||||
2-Sep-2023 | /P_radicals/dippf/dippf+Ph-TS-cleavage dippf+Ph-TS-cleavage_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3036.9987416; Eh | ||||
2-Sep-2023 | /P_radicals/PCy3/PhPCy3_TS_cleavage PhPCy3_TS_cleavage_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1277.7532333; Eh | ||||
2-Sep-2023 | /P_radicals/dippf/dippf+Ph-cat dippf+Ph-cat_tzvp-as-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3037.0076917; Eh |
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- 43 Cross-coupling
- 43 Radicals
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