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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/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/dppf/dppf+Ph-cat dppf+Ph-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -3487.14166216; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf dppf | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -3256.08577627; Eh | ||||
2-Sep-2023 | /Me_radical_addn/Me_radical Me_radical | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -39.7493930418; Eh | ||||
2-Sep-2023 | /Me_radical_addn/Benzene benzene | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -231.828039430; 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 | ||||
2-Sep-2023 | /common/iodobenzene iodobenzene | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -527.938541240; Eh | ||||
2-Sep-2023 | /Me_radical_addn/mXylene+Me-rad_product_2pos mXylene+Me-rad_product_2pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -350.083739877; Eh | ||||
2-Sep-2023 | /Me_radical_addn/mXylene+Me-rad_product_4pos mXylene+Me-rad_product_4pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -350.081956305; Eh | ||||
2-Sep-2023 | /P_radicals/dippf/dippf+Ph-cat dippf+Ph-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -3035.37208318; Eh |
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