Pd-catalyzed_Protodeboronation_ChemRxiv_v2
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Collection's Items (Sorted by Submit Date in Descending order): 3061 to 3080 of 3208
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-41-p1-boh3/9h-pme3-41-p1-boh3-opt 9h-pme3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1761.46417222; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-41-p1-boh3/9h-pme3-41-p1-boh3-orcasp 9h-pme3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1759.97499570; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-42-p1/9h-pme3-42-p1-opt 9h-pme3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1509.39563329; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-42-p1/9h-pme3-42-p1-orcasp 9h-pme3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1508.04222380; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-43-t3-lig/9h-pme3-43-t3-lig-opt 9h-pme3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1585.65763272; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-43-t3-lig/9h-pme3-43-t3-lig-orcasp 9h-pme3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1584.26185079; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-44-ts-t3-p1/9h-pme3-44-ts-t3-p1-opt 9h-pme3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1585.64462879; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-44-ts-t3-p1/9h-pme3-44-ts-t3-p1-orcasp 9h-pme3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1584.24242013; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-45-p1-h2o/9h-pme3-45-p1-h2o-opt 9h-pme3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1585.70299376; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-45-p1-h2o/9h-pme3-45-p1-h2o-orcasp 9h-pme3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1584.30377554; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-99-lig/9h-pme3-99-lig-opt 9h-pme3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -460.570169365; Eh | | | |
 | 26-Jan-2025 | /9h-pme3/9h-pme3-99-lig/9h-pme3-99-lig-orcasp 9h-pme3-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -460.38537981; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-00-ts-naphboh3-ts0/base-catalysis-00-ts-naphboh3-ts0-opt base-catalysis-00-ts-naphboh3-ts0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -636.547631012; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-00-ts-naphboh3-ts0/base-catalysis-00-ts-naphboh3-ts0-orcasp base-catalysis-00-ts-naphboh3-ts0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -636.00281176; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-01-naphboh3-h2o/base-catalysis-01-naphboh3-h2o-opt base-catalysis-01-naphboh3-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -712.902315447; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-01-naphboh3-h2o/base-catalysis-01-naphboh3-h2o-orcasp base-catalysis-01-naphboh3-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -712.31597070; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-02-ts-naphboh3-ts1/base-catalysis-02-ts-naphboh3-ts1-opt base-catalysis-02-ts-naphboh3-ts1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -712.863476609; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-02-ts-naphboh3-ts1/base-catalysis-02-ts-naphboh3-ts1-orcasp base-catalysis-02-ts-naphboh3-ts1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -712.26821734; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-10-ts-naphbpinoh-ts0/base-catalysis-10-ts-naphbpinoh-ts0-opt base-catalysis-10-ts-naphbpinoh-ts0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -870.740309703; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-10-ts-naphbpinoh-ts0/base-catalysis-10-ts-naphbpinoh-ts0-orcasp base-catalysis-10-ts-naphbpinoh-ts0-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -869.86681570; Eh | | | |
Collection's Items (Sorted by Submit Date in Descending order): 3061 to 3080 of 3208
