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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): 221 to 240 of 3212
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne17-et2-h2o/3h-ptbu3-6cne17-et2-h2o-opt 3h_ptbu3_6cne17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.44416301; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne17-et2-h2o/3h-ptbu3-6cne17-et2-h2o-orcasp 3h_ptbu3_6cne17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.21152666; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne18-ts-et2-et3/3h-ptbu3-6cne18-ts-et2-et3-opt 3h_ptbu3_6cne18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.42646802; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne18-ts-et2-et3/3h-ptbu3-6cne18-ts-et2-et3-orcasp 3h_ptbu3_6cne18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.19544515; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne19-et3-bpinoh/3h-ptbu3-6cne19-et3-bpinoh-opt 3h_ptbu3_6cne19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.45867241; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne19-et3-bpinoh/3h-ptbu3-6cne19-et3-bpinoh-orcasp 3h_ptbu3_6cne19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.21764095; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-opt 3h_ptbu3_6ome01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.18258371; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome01-rxt/3h-ptbu3-6ome01-rxt-orcasp 3h_ptbu3_6ome01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.30833798; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome02-ts-rxt-c1/3h-ptbu3-6ome02-ts-rxt-c1-opt 3h_ptbu3_6ome02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.15956903; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome02-ts-rxt-c1/3h-ptbu3-6ome02-ts-rxt-c1-orcasp 3h_ptbu3_6ome02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.28001428; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome03-c1/3h-ptbu3-6ome03-c1-opt 3h_ptbu3_6ome03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.16026264; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome03-c1/3h-ptbu3-6ome03-c1-orcasp 3h_ptbu3_6ome03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.27783884; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome04-ts-c1-c2/3h-ptbu3-6ome04-ts-c1-c2-opt 3h_ptbu3_6ome04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.15826681; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome04-ts-c1-c2/3h-ptbu3-6ome04-ts-c1-c2-orcasp 3h_ptbu3_6ome04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.26930691; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome05-c2/3h-ptbu3-6ome05-c2-opt 3h_ptbu3_6ome05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.21707682; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome05-c2/3h-ptbu3-6ome05-c2-orcasp 3h_ptbu3_6ome05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.34133531; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome06-c2-h2o/3h-ptbu3-6ome06-c2-h2o-opt 3h_ptbu3_6ome06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.52284848; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome06-c2-h2o/3h-ptbu3-6ome06-c2-h2o-orcasp 3h_ptbu3_6ome06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.60186401; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome07-ts-c2-c3/3h-ptbu3-6ome07-ts-c2-c3-opt 3h_ptbu3_6ome07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.51510204; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome07-ts-c2-c3/3h-ptbu3-6ome07-ts-c2-c3-orcasp 3h_ptbu3_6ome07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.58949508; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 221 to 240 of 3212
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- 1606 RPBEPBE