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): 501 to 520 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-6cne05-ec2/3t-tbujohnphos-6cne05-ec2-opt 3t_tbujohnphos_6cne05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.48055658; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne05-ec2/3t-tbujohnphos-6cne05-ec2-orcasp 3t_tbujohnphos_6cne05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.94779687; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne06-ec2-h2o/3t-tbujohnphos-6cne06-ec2-h2o-opt 3t_tbujohnphos_6cne06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.78562092; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne06-ec2-h2o/3t-tbujohnphos-6cne06-ec2-h2o-orcasp 3t_tbujohnphos_6cne06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2358.20358841; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne07-ts-ec2-ec3/3t-tbujohnphos-6cne07-ts-ec2-ec3-opt 3t_tbujohnphos_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.77854166; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne07-ts-ec2-ec3/3t-tbujohnphos-6cne07-ts-ec2-ec3-orcasp 3t_tbujohnphos_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2358.19634311; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne08-ec3-bpinoh/3t-tbujohnphos-6cne08-ec3-bpinoh-opt 3t_tbujohnphos_6cne08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.79671086; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne08-ec3-bpinoh/3t-tbujohnphos-6cne08-ec3-bpinoh-orcasp 3t_tbujohnphos_6cne08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2358.20699568; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne12-etrxt/3t-tbujohnphos-6cne12-etrxt-opt 3t_tbujohnphos_6cne12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.44719119; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne12-etrxt/3t-tbujohnphos-6cne12-etrxt-orcasp 3t_tbujohnphos_6cne12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.91536384; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne13-ts-etrxt-et1/3t-tbujohnphos-6cne13-ts-etrxt-et1-opt 3t_tbujohnphos_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.42654708; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne13-ts-etrxt-et1/3t-tbujohnphos-6cne13-ts-etrxt-et1-orcasp 3t_tbujohnphos_6cne13_ts_etrxt_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.89433258; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne14-et1/3t-tbujohnphos-6cne14-et1-opt 3t_tbujohnphos_6cne14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.44392222; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne14-et1/3t-tbujohnphos-6cne14-et1-orcasp 3t_tbujohnphos_6cne14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.90093224; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne15-ts-et1-et2/3t-tbujohnphos-6cne15-ts-et1-et2-opt 3t_tbujohnphos_6cne15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.43205496; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne15-ts-et1-et2/3t-tbujohnphos-6cne15-ts-et1-et2-orcasp 3t_tbujohnphos_6cne15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.88976201; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne16-et2/3t-tbujohnphos-6cne16-et2-opt 3t_tbujohnphos_6cne16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2284.45449999; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne16-et2/3t-tbujohnphos-6cne16-et2-orcasp 3t_tbujohnphos_6cne16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.92251784; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne17-et2-h2o/3t-tbujohnphos-6cne17-et2-h2o-opt 3t_tbujohnphos_6cne17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.75205414; Eh | | | |
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne17-et2-h2o/3t-tbujohnphos-6cne17-et2-h2o-orcasp 3t_tbujohnphos_6cne17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2358.17702333; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 501 to 520 of 3212
