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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/Benzene+Me-rad_TS benzene_Me-rad_TS | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -271.560396688; Eh | ||||
2-Sep-2023 | /Me_radical_addn/mXylene+Me-rad_TS4pos mXylene+Me-rad_TS4pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -350.042470751; Eh | ||||
2-Sep-2023 | /Me_radical_addn/mXylene+Me-rad_TS2pos mXylene+Me-rad_TS2pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -350.044607696; Eh | ||||
2-Sep-2023 | /Me_radical_addn/mXylene+Me-rad_TS5pos mXylene+Me-rad_TS5pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -350.040118729; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene+Me_rad_TS_4pos 2iodomxylene+Me_rad_TS_4pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -646.156108412; 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/PPh3/PPh3+Ph-rad_TS PPh3+Ph-rad_TS | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -1266.05023127; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene+Me_rad_TS_5pos 2iodomxylene+Me_rad_TS_5pos | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UMN15L | DEF2SVP | -646.154894134; 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 | /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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- 15 Cross-coupling
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- 15 Gaussian