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This dataset derived results are published in:
Manuscript title: Bulky phosphine ligands promote palladium-catalyzed protodeboronation
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.5c14153
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Collection's Items (Sorted by Submit Date in Descending order): 741 to 760 of 3212
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-99-lig/3aa-adbrettphos-99-lig-opt 3aa-adbrettphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2163.33687920; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-99-lig/3aa-adbrettphos-99-lig-orcasp 3aa-adbrettphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2161.02262938; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-00-lpdoh2/3b-potol3-00-lpdoh2-opt 3b-potol3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2863.55715867; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-00-lpdoh2/3b-potol3-00-lpdoh2-orcasp 3b-potol3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2860.39778240; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-01-rxt/3b-potol3-01-rxt-opt 3b-potol3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.63288879; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-01-rxt/3b-potol3-01-rxt-orcasp 3b-potol3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.50571885; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-02-ts-rxt-c1/3b-potol3-02-ts-rxt-c1-opt 3b-potol3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.61360786; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-02-ts-rxt-c1/3b-potol3-02-ts-rxt-c1-orcasp 3b-potol3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.47659207; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-03-c1/3b-potol3-03-c1-opt 3b-potol3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.62688052; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-03-c1/3b-potol3-03-c1-orcasp 3b-potol3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.48417605; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-04-ts-c1-c2/3b-potol3-04-ts-c1-c2-opt 3b-potol3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.62851400; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-04-ts-c1-c2/3b-potol3-04-ts-c1-c2-orcasp 3b-potol3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.47874409; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-05-c2/3b-potol3-05-c2-opt 3b-potol3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1992.68219468; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-05-c2/3b-potol3-05-c2-orcasp 3b-potol3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1990.55080298; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-06-c2-h2o/3b-potol3-06-c2-h2o-opt 3b-potol3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.98346537; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-06-c2-h2o/3b-potol3-06-c2-h2o-orcasp 3b-potol3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.80895379; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-07-ts-c2-c3/3b-potol3-07-ts-c2-c3-opt 3b-potol3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.97962443; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-07-ts-c2-c3/3b-potol3-07-ts-c2-c3-orcasp 3b-potol3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.79816345; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-08-c3-boh3/3b-potol3-08-c3-boh3-opt 3b-potol3-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2068.98794628; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-08-c3-boh3/3b-potol3-08-c3-boh3-orcasp 3b-potol3-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.80649959; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 741 to 760 of 3212
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Method
- 1606 RPBEPBE