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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): 161 to 180 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-ptbu3-6cn05-c2/3h-ptbu3-6cn05-c2-opt 3h_ptbu3_6cn05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.98206488; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn05-c2/3h-ptbu3-6cn05-c2-orcasp 3h_ptbu3_6cn05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.12170190; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn06-c2-h2o/3h-ptbu3-6cn06-c2-h2o-opt 3h_ptbu3_6cn06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.28764096; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn06-c2-h2o/3h-ptbu3-6cn06-c2-h2o-orcasp 3h_ptbu3_6cn06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.38199111; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn07-ts-c2-c3/3h-ptbu3-6cn07-ts-c2-c3-opt 3h_ptbu3_6cn07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.28021875; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn07-ts-c2-c3/3h-ptbu3-6cn07-ts-c2-c3-orcasp 3h_ptbu3_6cn07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.36992324; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn08-c3-boh3/3h-ptbu3-6cn08-c3-boh3-opt 3h_ptbu3_6cn08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.28647284; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn08-c3-boh3/3h-ptbu3-6cn08-c3-boh3-orcasp 3h_ptbu3_6cn08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.37608731; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn09-c3/3h-ptbu3-6cn09-c3-opt 3h_ptbu3_6cn09_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1570.22656435; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn09-c3/3h-ptbu3-6cn09-c3-orcasp 3h_ptbu3_6cn09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.43536064; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn10-ts-c3-c4/3h-ptbu3-6cn10-ts-c3-c4-opt 3h_ptbu3_6cn10_ts_c3_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1570.17378101; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn10-ts-c3-c4/3h-ptbu3-6cn10-ts-c3-c4-orcasp 3h_ptbu3_6cn10_ts_c3_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.37473760; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn11-c4/3h-ptbu3-6cn11-c4-opt 3h_ptbu3_6cn11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1570.18839936; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn11-c4/3h-ptbu3-6cn11-c4-orcasp 3h_ptbu3_6cn11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.40125863; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn12-ts-rxt-t1/3h-ptbu3-6cn12-ts-rxt-t1-opt 3h_ptbu3_6cn12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.92710167; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn12-ts-rxt-t1/3h-ptbu3-6cn12-ts-rxt-t1-orcasp 3h_ptbu3_6cn12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05886951; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn13-t1/3h-ptbu3-6cn13-t1-opt 3h_ptbu3_6cn13_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.93805345; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn13-t1/3h-ptbu3-6cn13-t1-orcasp 3h_ptbu3_6cn13_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.07281093; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn14-ts-t1-t2/3h-ptbu3-6cn14-ts-t1-t2-opt 3h_ptbu3_6cn14_ts_t1_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.92384382; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn14-ts-t1-t2/3h-ptbu3-6cn14-ts-t1-t2-orcasp 3h_ptbu3_6cn14_ts_t1_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.05748614; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 161 to 180 of 3212
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- 1606 RPBEPBE