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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 2iodomxylene_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -606.9811594; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene+Me_rad_prod_4pos 2iodomxylene+Me_rad_prod_4pos_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -646.7973866; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh4-rad PPh4-rad_tzvp-as-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1266.8477122; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh4-cat PPh4-cat_tzvp-as-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1266.9510636; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh4-rad PPh4-rad_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1266.9563468; 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/dppf/dppf+Ph-cat dppf+Ph-cat_tzvp-as-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -3489.0952168; Eh | ||||
2-Sep-2023 | /P_radicals/PCy3/PhPCy3-rad PhPCy3-rad_tzvp-as-cation | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1277.6698114; Eh | ||||
2-Sep-2023 | /P_radicals/PCy3/PhPCy3-cat PhPCy3-cat_tzvp-as-radical | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1277.7648667; 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 |
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