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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/PPh3/PPh3+Ph-rad_TS PPh3+Ph-rad_TS_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1266.923507; 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-as-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -1266.8477122; 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 | /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/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/PPh3/PPh4-rad PPh4-rad | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -1266.09022486; Eh | ||||
2-Sep-2023 | /P_radicals/PPh3/PPh4-cat PPh4-cat | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -1265.95346588; Eh | ||||
2-Sep-2023 | /Me_radical_addn/2iodomxylene_Iabs_prod 2iodomxylene_Iabs_prod_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -646.7651972; Eh |
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