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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 | /P_radicals/PCy3/PhPCy3-cat PhPCy3-cat_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -1277.6854366; Eh | ||||
2-Sep-2023 | /P_radicals/dippf/dippf+Ph-cat dippf+Ph-cat_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -3036.928948; Eh | ||||
2-Sep-2023 | /P_radicals/dippf/dippf dippf_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -2805.6430488; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Me-cat dppf+Me-cat_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -3297.44889; Eh | ||||
2-Sep-2023 | /P_radicals/PCy3/PCy3 PCy3_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -1046.402084; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf+Ph-cat dppf+Ph-cat_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -3489.0117161; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh4-cat PPh4-cat_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -1266.8584273; Eh | ||||
2-Sep-2023 | /P_radicals/dppf/dppf dppf_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -3257.7291348; Eh | ||||
2-Sep-2023 | /common/iodobenzene iodobenzene_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -528.4234603; Eh |
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