Pd-catalyzed_Protodeboronation_JACS_ChemRxiv_v2
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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
Collection's Items (Sorted by Submit Date in Descending order): 701 to 720 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-11-c4/3aa-adbrettphos-11-c4-opt 3aa-adbrettphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.81705674; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-11-c4/3aa-adbrettphos-11-c4-orcasp 3aa-adbrettphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.44280163; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-12-ts-rxt-t1/3aa-adbrettphos-12-ts-rxt-t1-opt 3aa-adbrettphos-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.56165472; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-12-ts-rxt-t1/3aa-adbrettphos-12-ts-rxt-t1-orcasp 3aa-adbrettphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.10819766; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-13-t1/3aa-adbrettphos-13-t1-opt 3aa-adbrettphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.58054759; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-13-t1/3aa-adbrettphos-13-t1-orcasp 3aa-adbrettphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.12394920; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-14-ts-t1-t2/3aa-adbrettphos-14-ts-t1-t2-opt 3aa-adbrettphos-14-ts-t1-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.56637939; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-14-ts-t1-t2/3aa-adbrettphos-14-ts-t1-t2-orcasp 3aa-adbrettphos-14-ts-t1-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.10981252; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-15-t2/3aa-adbrettphos-15-t2-opt 3aa-adbrettphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.58908127; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-15-t2/3aa-adbrettphos-15-t2-orcasp 3aa-adbrettphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.14027358; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-16-t2-h2o/3aa-adbrettphos-16-t2-h2o-opt 3aa-adbrettphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.87844284; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-16-t2-h2o/3aa-adbrettphos-16-t2-h2o-orcasp 3aa-adbrettphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.39721746; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-17-ts-t2-t3/3aa-adbrettphos-17-ts-t2-t3-opt 3aa-adbrettphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.86731010; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-17-ts-t2-t3/3aa-adbrettphos-17-ts-t2-t3-orcasp 3aa-adbrettphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.37810426; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-18-t3-boh3/3aa-adbrettphos-18-t3-boh3-opt 3aa-adbrettphos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.88164651; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-18-t3-boh3/3aa-adbrettphos-18-t3-boh3-orcasp 3aa-adbrettphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.39630611; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-19-t3/3aa-adbrettphos-19-t3-opt 3aa-adbrettphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.84770213; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-19-t3/3aa-adbrettphos-19-t3-orcasp 3aa-adbrettphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.48188837; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-20-ts-t3-t4/3aa-adbrettphos-20-ts-t3-t4-opt 3aa-adbrettphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.81769903; Eh | | | |
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-20-ts-t3-t4/3aa-adbrettphos-20-ts-t3-t4-orcasp 3aa-adbrettphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.44129310; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 701 to 720 of 3212
