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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
9-Jun-2023 | /HFIP_FES/F_AuIPrpropyne+ClHFIP AuIPrpropyne+ClHFIP_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -2660.8693466; Eh | ||||
9-Jun-2023 | /HFIP_FES/G_AuIPrpropyne AuIPrpropyne_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -1411.0366815; Eh | ||||
9-Jun-2023 | /HFIP_FES/TS3_hfip TS3_sp_hfip | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | GENECP | -2660.8585556; Eh | ||||
2-Sep-2023 | /Me_radical_addn/Benzene benzene_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -232.0336578; Eh | ||||
2-Sep-2023 | /Me_radical_addn/mXylene mXylene_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -310.588054; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh3 PPh3_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RMN15 | DEF2TZVP | -1035.5760058; Eh | ||||
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 |
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