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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): 121 to 140 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-pcy3-6omee01-ecrxt/3e-pcy3-6omee01-ecrxt-opt 3e_pcy3_6omee01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.23335199; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee01-ecrxt/3e-pcy3-6omee01-ecrxt-orcasp 3e_pcy3_6omee01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.74564016; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee02-ts-ecrxt-ec1/3e-pcy3-6omee02-ts-ecrxt-ec1-opt 3e_pcy3_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.21778065; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee02-ts-ecrxt-ec1/3e-pcy3-6omee02-ts-ecrxt-ec1-orcasp 3e_pcy3_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.72319399; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee03-ec1/3e-pcy3-6omee03-ec1-opt 3e_pcy3_6omee03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.22883322; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee03-ec1/3e-pcy3-6omee03-ec1-orcasp 3e_pcy3_6omee03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.72532995; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee04-ts-ec1-ec2/3e-pcy3-6omee04-ts-ec1-ec2-opt 3e_pcy3_6omee04_ts_ec1_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.22248614; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee04-ts-ec1-ec2/3e-pcy3-6omee04-ts-ec1-ec2-orcasp 3e_pcy3_6omee04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.72644353; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee05-ec2/3e-pcy3-6omee05-ec2-opt 3e_pcy3_6omee05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.27549336; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee05-ec2/3e-pcy3-6omee05-ec2-orcasp 3e_pcy3_6omee05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.79197137; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee06-ec2-h2o/3e-pcy3-6omee06-ec2-h2o-opt 3e_pcy3_6omee06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.58580676; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee06-ec2-h2o/3e-pcy3-6omee06-ec2-h2o-orcasp 3e_pcy3_6omee06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.05517750; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee07-ts-ec2-ec3/3e-pcy3-6omee07-ts-ec2-ec3-opt 3e_pcy3_6omee07_ts_ec2_ec3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.57613751; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee07-ts-ec2-ec3/3e-pcy3-6omee07-ts-ec2-ec3-orcasp 3e_pcy3_6omee07_ts_ec2_ec3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.04812369; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee08-ec3-bpinoh/3e-pcy3-6omee08-ec3-bpinoh-opt 3e_pcy3_6omee08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2310.58473808; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee08-ec3-bpinoh/3e-pcy3-6omee08-ec3-bpinoh-orcasp 3e_pcy3_6omee08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.05472983; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee12-etrxt/3e-pcy3-6omee12-etrxt-opt 3e_pcy3_6omee12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.23508044; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee12-etrxt/3e-pcy3-6omee12-etrxt-orcasp 3e_pcy3_6omee12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.75133997; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee13-ts-etrxt-et1/3e-pcy3-6omee13-ts-etrxt-et1-opt 3e_pcy3_6omee13_ts_etrxt_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.22028708; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee13-ts-etrxt-et1/3e-pcy3-6omee13-ts-etrxt-et1-orcasp 3e_pcy3_6omee13_ts_etrxt_et1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2231.73107056; Eh |
Collection's Items (Sorted by Submit Date in Descending order): 121 to 140 of 3212
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- 1606 RPBEPBE