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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/PPh3/PPh4-cat PPh4-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -1265.95346588; Eh | ||||
2-Sep-2023 | /Me_radical_addn/mXylene mXylene | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -310.307598694; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh3 PPh3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -1034.90019720; 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/Benzene benzene | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -231.828039430; 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 | /P_radicals/dippf/dippf+Ph-cat dippf+Ph-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -3035.37208318; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Me-cat dppf+Me-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -3295.72924162; Eh | ||||
2-Sep-2023 | /P_radicals/PCy3/PCy3 PCy3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -1045.64786904; Eh |
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- 13 Radicals
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