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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): 601 to 620 of 3212
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-opt base_reactants_6cnnaphboh2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -652.919864492; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-orcasp base_reactants_6cnnaphboh2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -652.31543551; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-opt base_reactants_6cnnaphbpin | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -887.114641456; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-orcasp base_reactants_6cnnaphbpin | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -886.18852016; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaph/base-reactants-6omenaph-opt base_reactants_6omenaph | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -499.456674224; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaph/base-reactants-6omenaph-orcasp base_reactants_6omenaph | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -498.91433049; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaphboh2/base-reactants-6omenaphboh2-opt base_reactants_6omenaphboh2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -675.159173537; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaphboh2/base-reactants-6omenaphboh2-orcasp base_reactants_6omenaphboh2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -674.54111075; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaphbpin/base-reactants-6omenaphbpin-opt base_reactants_6omenaphbpin | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -909.354299962; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaphbpin/base-reactants-6omenaphbpin-orcasp base_reactants_6omenaphbpin | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -908.41436473; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-00-lpdoh2/3a-pph3-00-lpdoh2-opt 3a_pph3_00_lpdoh2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2628.13954857; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-00-lpdoh2/3a-pph3-00-lpdoh2-orcasp 3a-pph3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2625.34459019; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-01-rxt/3a-pph3-01-rxt-opt 3a-pph3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.92461123; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-01-rxt/3a-pph3-01-rxt-orcasp 3a-pph3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.97609851; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-02-ts-rxt-c1/3a-pph3-02-ts-rxt-c1-opt 3a-pph3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.90678838; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-02-ts-rxt-c1/3a-pph3-02-ts-rxt-c1-orcasp 3a-pph3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.94913938; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-03-c1/3a-pph3-03-c1-opt 3a-pph3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.92178990; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-03-c1/3a-pph3-03-c1-orcasp 3a-pph3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95601599; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-04-ts-c1-c2/3a-pph3-04-ts-c1-c2-opt 3a-pph3-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.91593377; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-04-ts-c1-c2/3a-pph3-04-ts-c1-c2-orcasp 3a-pph3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95274536; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 601 to 620 of 3212
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- 1606 RPBEPBE