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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/2iodomxylene+Me_rad_prod_2pos 2iodomxylene+Me_rad_prod_2pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -646.247742368; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene+Me_rad_TS_2pos 2iodomxylene+Me_rad_TS_2pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -646.157062910; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene_Iabs_TS 2iodomxylene_Iabs_TS_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -646.7575175; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene_Iabs_prod 2iodomxylene_Iabs_prod | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -646.163594388; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene_Iabs_TS 2iodomxylene_Iabs_TS | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -646.154863109; 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 | /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-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+Ph-rad_TS dppf+Ph-rad_TS | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -3487.23384359; Eh |
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