Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 401 to 420 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-6ome15-t2/3m-cyjohnphos-6ome15-t2-opt 3m_cyjohnphos_6ome15_t2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.07372962; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome15-t2/3m-cyjohnphos-6ome15-t2-orcasp 3m_cyjohnphos_6ome15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2224.66756092; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome16-t2-h2o/3m-cyjohnphos-6ome16-t2-h2o-opt 3m_cyjohnphos_6ome16_t2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.38070230; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome16-t2-h2o/3m-cyjohnphos-6ome16-t2-h2o-orcasp 3m_cyjohnphos_6ome16_t2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2300.91942260; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome17-ts-t2-t3/3m-cyjohnphos-6ome17-ts-t2-t3-opt 3m_cyjohnphos_6ome17_ts_t2_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.35722548; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome17-ts-t2-t3/3m-cyjohnphos-6ome17-ts-t2-t3-orcasp 3m_cyjohnphos_6ome17_ts_t2_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2300.89776310; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome18-t3-boh3/3m-cyjohnphos-6ome18-t3-boh3-opt 3m_cyjohnphos_6ome18_t3_boh3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2303.38994647; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome18-t3-boh3/3m-cyjohnphos-6ome18-t3-boh3-orcasp 3m_cyjohnphos_6ome18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2300.93382945; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome19-t3/3m-cyjohnphos-6ome19-t3-opt 3m_cyjohnphos_6ome19_t3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.32053989; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome19-t3/3m-cyjohnphos-6ome19-t3-orcasp 3m_cyjohnphos_6ome19_t3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.99679672; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome20-ts-t3-t4/3m-cyjohnphos-6ome20-ts-t3-t4-opt 3m_cyjohnphos_6ome20_ts_t3_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.29512491; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome20-ts-t3-t4/3m-cyjohnphos-6ome20-ts-t3-t4-orcasp 3m_cyjohnphos_6ome20_ts_t3_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.95479664; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome21-t4/3m-cyjohnphos-6ome21-t4-opt 3m_cyjohnphos_6ome21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2051.32820736; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome21-t4/3m-cyjohnphos-6ome21-t4-orcasp 3m_cyjohnphos_6ome21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.99670097; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee01-ecrxt/3m-cyjohnphos-6omee01-ecrxt-opt 3m_cyjohnphos_6omee01_ecrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2461.24748254; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee01-ecrxt/3m-cyjohnphos-6omee01-ecrxt-orcasp 3m_cyjohnphos_6omee01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2458.50654197; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee02-ts-ecrxt-ec1/3m-cyjohnphos-6omee02-ts-ecrxt-ec1-opt 3m_cyjohnphos_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2461.23761884; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee02-ts-ecrxt-ec1/3m-cyjohnphos-6omee02-ts-ecrxt-ec1-orcasp 3m_cyjohnphos_6omee02_ts_ecrxt_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2458.49336558; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee03-ec1/3m-cyjohnphos-6omee03-ec1-opt 3m_cyjohnphos_6omee03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2461.25559855; Eh | | | |
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee03-ec1/3m-cyjohnphos-6omee03-ec1-orcasp 3m_cyjohnphos_6omee03_ec1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2458.50280449; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 401 to 420 of 3208
