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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
2-Sep-2023 | /Me_radical_addn/mXylene mXylene_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -310.588054; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Me-cat dppf+Me-cat_tzvp-as-radical | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3297.5306672; Eh | ||||
2-Sep-2023 | /P_radicals/PCy3/PCy3+Ph-rad_TS PCy3+Ph-rad_TS_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1277.7470684; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Me-cat dppf+Me-cat_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -3297.44889; 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/PCy3/PhPCy3-rad PhPCy3-rad_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1277.7729491; Eh | ||||
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/PCy3/PCy3 PCy3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -1045.64786904; Eh | ||||
2-Sep-2023 | /P_radicals/PCy3/PCy3 PCy3_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -1046.402084; Eh | ||||
2-Sep-2023 | /Me_radical_addn/mXylene+Me-rad_product_5pos mXylene+Me-rad_product_5pos_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -350.4038576; Eh |
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