Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 301 to 320 of 3208
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn02-ts-rxt-c1/3m-cyjohnphos-6cn02-ts-rxt-c1-opt 3m_cyjohnphos_6cn02_ts_rxt_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.80119743; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn02-ts-rxt-c1/3m-cyjohnphos-6cn02-ts-rxt-c1-orcasp 3m_cyjohnphos_6cn02_ts_rxt_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.39661718; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn03-c1/3m-cyjohnphos-6cn03-c1-opt 3m_cyjohnphos_6cn03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.81556490; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn03-c1/3m-cyjohnphos-6cn03-c1-orcasp 3m_cyjohnphos_6cn03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.40206852; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn04-ts-c1-c2/3m-cyjohnphos-6cn04-ts-c1-c2-opt 3m_cyjohnphos_6cn04_ts_c1_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.81001597; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn04-ts-c1-c2/3m-cyjohnphos-6cn04-ts-c1-c2-orcasp 3m_cyjohnphos_6cn04_ts_c1_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.40110960; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn05-c2/3m-cyjohnphos-6cn05-c2-opt 3m_cyjohnphos_6cn05_c2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.86674881; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn05-c2/3m-cyjohnphos-6cn05-c2-orcasp 3m_cyjohnphos_6cn05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.47124059; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn06-c2-h2o/3m-cyjohnphos-6cn06-c2-h2o-opt 3m_cyjohnphos_6cn06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2281.17541646; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn06-c2-h2o/3m-cyjohnphos-6cn06-c2-h2o-orcasp 3m_cyjohnphos_6cn06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2278.73528792; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn07-ts-c2-c3/3m-cyjohnphos-6cn07-ts-c2-c3-opt 3m_cyjohnphos_6cn07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2281.17151869; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn07-ts-c2-c3/3m-cyjohnphos-6cn07-ts-c2-c3-orcasp 3m_cyjohnphos_6cn07_ts_c2_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2278.72502921; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn08-c3-boh3/3m-cyjohnphos-6cn08-c3-boh3-opt 3m_cyjohnphos_6cn08_c3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2281.17861829; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn08-c3-boh3/3m-cyjohnphos-6cn08-c3-boh3-orcasp 3m_cyjohnphos_6cn08_c3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2278.73525205; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn09-c3/3m-cyjohnphos-6cn09-c3-opt 3m_cyjohnphos_6cn09_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.11243379; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn09-c3/3m-cyjohnphos-6cn09-c3-orcasp 3m_cyjohnphos_6cn09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.78868419; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn10-ts-c3-c4/3m-cyjohnphos-6cn10-ts-c3-c4-opt 3m_cyjohnphos_6cn10_ts_c3_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.05973716; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn10-ts-c3-c4/3m-cyjohnphos-6cn10-ts-c3-c4-orcasp 3m_cyjohnphos_6cn10_ts_c3_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.72859382; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn11-c4/3m-cyjohnphos-6cn11-c4-opt 3m_cyjohnphos_6cn11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.08715750; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn11-c4/3m-cyjohnphos-6cn11-c4-orcasp 3m_cyjohnphos_6cn11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2026.75108697; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 301 to 320 of 3208