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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): 241 to 260 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-ptbu3-6ome08-c3-boh3/3h-ptbu3-6ome08-c3-boh3-opt 3h_ptbu3_6ome08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.52128815; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome08-c3-boh3/3h-ptbu3-6ome08-c3-boh3-orcasp 3h_ptbu3_6ome08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.59592955; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome09-c3/3h-ptbu3-6ome09-c3-opt 3h_ptbu3_6ome09_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.46080737; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome09-c3/3h-ptbu3-6ome09-c3-orcasp 3h_ptbu3_6ome09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.65427913; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome10-ts-c3-c4/3h-ptbu3-6ome10-ts-c3-c4-opt 3h_ptbu3_6ome10_ts_c3_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.41535438; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome10-ts-c3-c4/3h-ptbu3-6ome10-ts-c3-c4-orcasp 3h_ptbu3_6ome10_ts_c3_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.60167165; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome11-c4/3h-ptbu3-6ome11-c4-opt 3h_ptbu3_6ome11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.42924675; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome11-c4/3h-ptbu3-6ome11-c4-orcasp 3h_ptbu3_6ome11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1590.62829533; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome12-ts-rxt-t1/3h-ptbu3-6ome12-ts-rxt-t1-opt 3h_ptbu3_6ome12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.16342025; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome12-ts-rxt-t1/3h-ptbu3-6ome12-ts-rxt-t1-orcasp 3h_ptbu3_6ome12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.27983072; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome13-t1/3h-ptbu3-6ome13-t1-opt 3h_ptbu3_6ome13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.17822742; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome13-t1/3h-ptbu3-6ome13-t1-orcasp 3h_ptbu3_6ome13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.29858227; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome14-ts-t1-t2/3h-ptbu3-6ome14-ts-t1-t2-opt 3h_ptbu3_6ome14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.16430536; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome14-ts-t1-t2/3h-ptbu3-6ome14-ts-t1-t2-orcasp 3h_ptbu3_6ome14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.28272689; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome15-t2/3h-ptbu3-6ome15-t2-opt 3h_ptbu3_6ome15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.18948834; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome15-t2/3h-ptbu3-6ome15-t2-orcasp 3h_ptbu3_6ome15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.31458264; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome16-t2-h2o/3h-ptbu3-6ome16-t2-h2o-opt 3h_ptbu3_6ome16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.49578828; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome16-t2-h2o/3h-ptbu3-6ome16-t2-h2o-orcasp 3h_ptbu3_6ome16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.56864397; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome17-ts-t2-t3/3h-ptbu3-6ome17-ts-t2-t3-opt 3h_ptbu3_6ome17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.47303876; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6ome17-ts-t2-t3/3h-ptbu3-6ome17-ts-t2-t3-orcasp 3h_ptbu3_6ome17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.54669743; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 241 to 260 of 3212
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- 1606 RPBEPBE