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): 521 to 540 of 3212
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne18-ts-et2-et3/3t-tbujohnphos-6cne18-ts-et2-et3-opt 3t_tbujohnphos_6cne18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.73781109; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne18-ts-et2-et3/3t-tbujohnphos-6cne18-ts-et2-et3-orcasp 3t_tbujohnphos_6cne18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2358.15831535; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne19-et3-bpinoh/3t-tbujohnphos-6cne19-et3-bpinoh-opt 3t_tbujohnphos_6cne19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.76621868; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne19-et3-bpinoh/3t-tbujohnphos-6cne19-et3-bpinoh-orcasp 3t_tbujohnphos_6cne19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2358.17893453; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome01-rxt/3t-tbujohnphos-6ome01-rxt-opt 3t_tbujohnphos_6ome01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.49582251; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome01-rxt/3t-tbujohnphos-6ome01-rxt-orcasp 3t_tbujohnphos_6ome01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.27334996; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome02-ts-rxt-c1/3t-tbujohnphos-6ome02-ts-rxt-c1-opt 3t_tbujohnphos_6ome02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.46631022; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome02-ts-rxt-c1/3t-tbujohnphos-6ome02-ts-rxt-c1-orcasp 3t_tbujohnphos_6ome02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.24363988; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome03-c1/3t-tbujohnphos-6ome03-c1-opt 3t_tbujohnphos_6ome03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.47646201; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome03-c1/3t-tbujohnphos-6ome03-c1-orcasp 3t_tbujohnphos_6ome03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.23817943; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome04-ts-c1-c2/3t-tbujohnphos-6ome04-ts-c1-c2-opt 3t_tbujohnphos_6ome04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.46912334; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome04-ts-c1-c2/3t-tbujohnphos-6ome04-ts-c1-c2-orcasp 3t_tbujohnphos_6ome04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.23471356; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome05-c2/3t-tbujohnphos-6ome05-c2-opt 3t_tbujohnphos_6ome05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2072.52762403; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome05-c2/3t-tbujohnphos-6ome05-c2-orcasp 3t_tbujohnphos_6ome05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2070.30460037; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome06-c2-h2o/3t-tbujohnphos-6ome06-c2-h2o-opt 3t_tbujohnphos_6ome06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2148.83158828; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome06-c2-h2o/3t-tbujohnphos-6ome06-c2-h2o-orcasp 3t_tbujohnphos_6ome06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2146.56393418; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome07-ts-c2-c3/3t-tbujohnphos-6ome07-ts-c2-c3-opt 3t_tbujohnphos_6ome07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2148.82368753; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome07-ts-c2-c3/3t-tbujohnphos-6ome07-ts-c2-c3-orcasp 3t_tbujohnphos_6ome07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2146.54912482; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome08-c3-boh3/3t-tbujohnphos-6ome08-c3-boh3-opt 3t_tbujohnphos_6ome08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2148.83411015; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome08-c3-boh3/3t-tbujohnphos-6ome08-c3-boh3-orcasp 3t_tbujohnphos_6ome08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2146.55771593; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 521 to 540 of 3212
