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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
2-Sep-2023 | /Me_radical_addn/Benzene+Me-rad_product benzene_Me-rad_product | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UMN15L | DEF2SVP | -271.598100734; Eh | ||||
2-Sep-2023 | /Me_radical_addn/Benzene+Me-rad_product benzene_Me-rad_product_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -39.7888613; Eh | ||||
2-Sep-2023 | /Me_radical_addn/Benzene+Me-rad_TS benzene_Me-rad_TS_tzvp | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UMN15 | DEF2TZVP | -271.8083226; Eh | ||||
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 mXylene | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -310.307598694; 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 | /P_radicals/PPh3/PPh3 PPh3 | Nelson, David | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RMN15L | DEF2SVP | -1034.90019720; Eh |
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Subject
- 100 Cross-coupling
- 100 Radicals
- 47 Gold
- 47 Perfluorinated solvents
- 47 Solvent effects
- 23 catalysis
- 23 Nickel
- 23 organometallic chemistry
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