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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): 81 to 100 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-pcy3-6ome02-ts-rxt-c1/3e-pcy3-6ome02-ts-rxt-c1-opt 3e_pcy3_6ome02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.01954077; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome02-ts-rxt-c1/3e-pcy3-6ome02-ts-rxt-c1-orcasp 3e_pcy3_6ome02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.85493126; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome03-c1/3e-pcy3-6ome03-c1-opt 3e_pcy3_6ome03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.03715760; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome03-c1/3e-pcy3-6ome03-c1-orcasp 3e_pcy3_6ome03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.86579382; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome04-ts-c1-c2/3e-pcy3-6ome04-ts-c1-c2-opt 3e_pcy3_6ome04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.03189836; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome04-ts-c1-c2/3e-pcy3-6ome04-ts-c1-c2-orcasp 3e_pcy3_6ome04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.85846031; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome05-c2/3e-pcy3-6ome05-c2-opt 3e_pcy3_6ome05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.07927809; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome05-c2/3e-pcy3-6ome05-c2-orcasp 3e_pcy3_6ome05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.92568838; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome06-c2-h2o/3e-pcy3-6ome06-c2-h2o-opt 3e_pcy3_6ome06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.38472626; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome06-c2-h2o/3e-pcy3-6ome06-c2-h2o-orcasp 3e_pcy3_6ome06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.18501647; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome07-ts-c2-c3/3e-pcy3-6ome07-ts-c2-c3-opt 3e_pcy3_6ome07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.37778458; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome07-ts-c2-c3/3e-pcy3-6ome07-ts-c2-c3-orcasp 3e_pcy3_6ome07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.17301943; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome08-c3-boh3/3e-pcy3-6ome08-c3-boh3-opt 3e_pcy3_6ome08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2076.39341429; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome08-c3-boh3/3e-pcy3-6ome08-c3-boh3-orcasp 3e_pcy3_6ome08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2074.18642806; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome09-c3/3e-pcy3-6ome09-c3-opt 3e_pcy3_6ome09_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.32638725; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome09-c3/3e-pcy3-6ome09-c3-orcasp 3e_pcy3_6ome09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.23881269; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome10-ts-c3-c4/3e-pcy3-6ome10-ts-c3-c4-opt 3e_pcy3_6ome10_ts_c3_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.28552127; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome10-ts-c3-c4/3e-pcy3-6ome10-ts-c3-c4-orcasp 3e_pcy3_6ome10_ts_c3_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.19045920; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome11-c4/3e-pcy3-6ome11-c4-opt 3e_pcy3_6ome11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.30481632; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome11-c4/3e-pcy3-6ome11-c4-orcasp 3e_pcy3_6ome11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.20834783; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 81 to 100 of 3212
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Calculation type
Method
- 1606 RPBEPBE