ioChem-BD Browse module - collection page
Pd-catalyzed_Protodeboronation_JACS_ChemRxiv_v2 Collection home page
Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.
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
Browse
Collection's Items (Sorted by Submit Date in Descending order): 101 to 120 of 3212
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome12-ts-rxt-t1/3e-pcy3-6ome12-ts-rxt-t1-opt 3e_pcy3_6ome12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.02707981; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome12-ts-rxt-t1/3e-pcy3-6ome12-ts-rxt-t1-orcasp 3e_pcy3_6ome12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.86382704; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome13-t1/3e-pcy3-6ome13-t1-opt 3e_pcy3_6ome13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.03989073; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome13-t1/3e-pcy3-6ome13-t1-orcasp 3e_pcy3_6ome13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.87854389; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome14-ts-t1-t2/3e-pcy3-6ome14-ts-t1-t2-opt 3e_pcy3_6ome14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.02297762; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome14-ts-t1-t2/3e-pcy3-6ome14-ts-t1-t2-orcasp 3e_pcy3_6ome14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.86328749; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome15-t2/3e-pcy3-6ome15-t2-opt 3e_pcy3_6ome15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.04413195; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome15-t2/3e-pcy3-6ome15-t2-orcasp 3e_pcy3_6ome15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.89085949; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome16-t2-h2o/3e-pcy3-6ome16-t2-h2o-opt 3e_pcy3_6ome16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.35614511; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome16-t2-h2o/3e-pcy3-6ome16-t2-h2o-orcasp 3e_pcy3_6ome16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.15149248; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome17-ts-t2-t3/3e-pcy3-6ome17-ts-t2-t3-opt 3e_pcy3_6ome17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.33405850; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome17-ts-t2-t3/3e-pcy3-6ome17-ts-t2-t3-orcasp 3e_pcy3_6ome17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.13151412; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome18-t3-boh3/3e-pcy3-6ome18-t3-boh3-opt 3e_pcy3_6ome18_t3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.35621408; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome18-t3-boh3/3e-pcy3-6ome18-t3-boh3-orcasp 3e_pcy3_6ome18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.13861733; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome19-t3/3e-pcy3-6ome19-t3-opt 3e_pcy3_6ome19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.29327411; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome19-t3/3e-pcy3-6ome19-t3-orcasp 3e_pcy3_6ome19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.22384492; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome20-ts-t3-t4/3e-pcy3-6ome20-ts-t3-t4-opt 3e_pcy3_6ome20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.27384082; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome20-ts-t3-t4/3e-pcy3-6ome20-ts-t3-t4-orcasp 3e_pcy3_6ome20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.17904235; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome21-t4/3e-pcy3-6ome21-t4-opt 3e_pcy3_6ome21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.30232797; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome21-t4/3e-pcy3-6ome21-t4-orcasp 3e_pcy3_6ome21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.22696898; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 101 to 120 of 3212
Discover
Calculation type
Method
- 1606 RPBEPBE