Pd-catalyzed_Protodeboronation_JACS_ChemRxiv_v2
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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
Collection's Items (Sorted by Submit Date in Descending order): 341 to 360 of 3212
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn20-ts-t3-t4/3m-cyjohnphos-6cn20-ts-t3-t4-opt 3m_cyjohnphos_6cn20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.05694471; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn20-ts-t3-t4/3m-cyjohnphos-6cn20-ts-t3-t4-orcasp 3m_cyjohnphos_6cn20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.73223779; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn21-t4/3m-cyjohnphos-6cn21-t4-opt 3m_cyjohnphos_6cn21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.08965737; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn21-t4/3m-cyjohnphos-6cn21-t4-orcasp 3m_cyjohnphos_6cn21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.77258347; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne01-ecrxt/3m-cyjohnphos-6cne01-ecrxt-opt 3m_cyjohnphos_6cne01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.01373048; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne01-ecrxt/3m-cyjohnphos-6cne01-ecrxt-orcasp 3m_cyjohnphos_6cne01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.28753330; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne02-ts-ecrxt-ec1/3m-cyjohnphos-6cne02-ts-ecrxt-ec1-opt 3m_cyjohnphos_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2438.99976843; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne02-ts-ecrxt-ec1/3m-cyjohnphos-6cne02-ts-ecrxt-ec1-orcasp 3m_cyjohnphos_6cne02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.27044421; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne03-ec1/3m-cyjohnphos-6cne03-ec1-opt 3m_cyjohnphos_6cne03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.01588834; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne03-ec1/3m-cyjohnphos-6cne03-ec1-orcasp 3m_cyjohnphos_6cne03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.27738337; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne04-ts-ec1-ec2/3m-cyjohnphos-6cne04-ts-ec1-ec2-opt 3m_cyjohnphos_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.00344429; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne04-ts-ec1-ec2/3m-cyjohnphos-6cne04-ts-ec1-ec2-orcasp 3m_cyjohnphos_6cne04_ts_ec1_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.26689020; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne05-ec2/3m-cyjohnphos-6cne05-ec2-opt 3m_cyjohnphos_6cne05_ec2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.06478220; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne05-ec2/3m-cyjohnphos-6cne05-ec2-orcasp 3m_cyjohnphos_6cne05_ec2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.34750530; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne06-ec2-h2o/3m-cyjohnphos-6cne06-ec2-h2o-opt 3m_cyjohnphos_6cne06_ec2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.36801430; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne06-ec2-h2o/3m-cyjohnphos-6cne06-ec2-h2o-orcasp 3m_cyjohnphos_6cne06_ec2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.60533321; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne07-ts-ec2-ec3/3m-cyjohnphos-6cne07-ts-ec2-ec3-opt 3m_cyjohnphos_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.36395096; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne07-ts-ec2-ec3/3m-cyjohnphos-6cne07-ts-ec2-ec3-orcasp 3m_cyjohnphos_6cne07_ts_ec2_ec3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.59649081; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne08-ec3-bpinoh/3m-cyjohnphos-6cne08-ec3-bpinoh-opt 3m_cyjohnphos_6cne08_ec3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2515.37820537; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne08-ec3-bpinoh/3m-cyjohnphos-6cne08-ec3-bpinoh-orcasp 3m_cyjohnphos_6cne08_ec3_bpinoh | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2512.60400603; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 341 to 360 of 3212
