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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): 141 to 160 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-pcy3-6omee14-et1/3e-pcy3-6omee14-et1-opt 3e_pcy3_6omee14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.23297067; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee14-et1/3e-pcy3-6omee14-et1-orcasp 3e_pcy3_6omee14_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.74527622; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee15-ts-et1-et2/3e-pcy3-6omee15-ts-et1-et2-opt 3e_pcy3_6omee15_ts_et1_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.21438855; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee15-ts-et1-et2/3e-pcy3-6omee15-ts-et1-et2-orcasp 3e_pcy3_6omee15_ts_et1_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.73007152; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee16-et2/3e-pcy3-6omee16-et2-opt 3e_pcy3_6omee16_et2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.23164135; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee16-et2/3e-pcy3-6omee16-et2-orcasp 3e_pcy3_6omee16_et2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.75226168; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee17-et2-h2o/3e-pcy3-6omee17-et2-h2o-opt 3e_pcy3_6omee17_et2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.54168533; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee17-et2-h2o/3e-pcy3-6omee17-et2-h2o-orcasp 3e_pcy3_6omee17_et2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.01284426; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee18-ts-et2-et3/3e-pcy3-6omee18-ts-et2-et3-opt 3e_pcy3_6omee18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.52132743; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee18-ts-et2-et3/3e-pcy3-6omee18-ts-et2-et3-orcasp 3e_pcy3_6omee18_ts_et2_et3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2307.99073396; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee19-et3-bpinoh/3e-pcy3-6omee19-et3-bpinoh-opt 3e_pcy3_6omee19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.55451173; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee19-et3-bpinoh/3e-pcy3-6omee19-et3-bpinoh-orcasp 3e_pcy3_6omee19_et3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.01828293; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn01-rxt/3h-ptbu3-6cn01-rxt-opt 3h_ptbu3_6cn01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.94537211; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn01-rxt/3h-ptbu3-6cn01-rxt-orcasp 3h_ptbu3_6cn01_rxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.08589021; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn02-ts-rxt-c1/3h-ptbu3-6cn02-ts-rxt-c1-opt 3h_ptbu3_6cn02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.91866422; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn02-ts-rxt-c1/3h-ptbu3-6cn02-ts-rxt-c1-orcasp 3h_ptbu3_6cn02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05269074; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn03-c1/3h-ptbu3-6cn03-c1-opt 3h_ptbu3_6cn03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.92286593; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn03-c1/3h-ptbu3-6cn03-c1-orcasp 3h_ptbu3_6cn03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05100044; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn04-ts-c1-c2/3h-ptbu3-6cn04-ts-c1-c2-opt 3h_ptbu3_6cn04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.91904427; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn04-ts-c1-c2/3h-ptbu3-6cn04-ts-c1-c2-orcasp 3h_ptbu3_6cn04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.04500791; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 141 to 160 of 3212
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- 1606 RPBEPBE