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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): 181 to 200 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-ptbu3-6cn15-t2/3h-ptbu3-6cn15-t2-opt 3h_ptbu3_6cn15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1745.95207165; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn15-t2/3h-ptbu3-6cn15-t2-orcasp 3h_ptbu3_6cn15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1744.09230010; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn16-t2-h2o/3h-ptbu3-6cn16-t2-h2o-opt 3h_ptbu3_6cn16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.26092095; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn16-t2-h2o/3h-ptbu3-6cn16-t2-h2o-orcasp 3h_ptbu3_6cn16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.34975629; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn17-ts-t2-t3/3h-ptbu3-6cn17-ts-t2-t3-opt 3h_ptbu3_6cn17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.23710819; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn17-ts-t2-t3/3h-ptbu3-6cn17-ts-t2-t3-orcasp 3h_ptbu3_6cn17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.32727997; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn18-t3-boh3/3h-ptbu3-6cn18-t3-boh3-opt 3h_ptbu3_6cn18_t3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1822.26448917; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn18-t3-boh3/3h-ptbu3-6cn18-t3-boh3-orcasp 3h_ptbu3_6cn18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1820.35243749; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn19-t3/3h-ptbu3-6cn19-t3-opt 3h_ptbu3_6cn19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1570.20094828; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn19-t3/3h-ptbu3-6cn19-t3-orcasp 3h_ptbu3_6cn19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.42398236; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn20-ts-t3-t4/3h-ptbu3-6cn20-ts-t3-t4-opt 3h_ptbu3_6cn20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1570.17776987; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn20-ts-t3-t4/3h-ptbu3-6cn20-ts-t3-t4-orcasp 3h_ptbu3_6cn20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.38535243; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn21-t4/3h-ptbu3-6cn21-t4-opt 3h_ptbu3_6cn21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1570.20588393; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn21-t4/3h-ptbu3-6cn21-t4-orcasp 3h_ptbu3_6cn21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.42208716; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne01-ecrxt/3h-ptbu3-6cne01-ecrxt-opt 3h_ptbu3_6cne01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.13333793; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne01-ecrxt/3h-ptbu3-6cne01-ecrxt-orcasp 3h_ptbu3_6cne01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.94073357; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne02-ts-ecrxt-ec1/3h-ptbu3-6cne02-ts-ecrxt-ec1-opt 3h_ptbu3_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.11420062; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne02-ts-ecrxt-ec1/3h-ptbu3-6cne02-ts-ecrxt-ec1-orcasp 3h_ptbu3_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.92344554; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne03-ec1/3h-ptbu3-6cne03-ec1-opt 3h_ptbu3_6cne03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1980.11828312; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cne03-ec1/3h-ptbu3-6cne03-ec1-orcasp 3h_ptbu3_6cne03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1977.92277207; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 181 to 200 of 3212
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- 1606 RPBEPBE