Showing results 4841 to 4860 of 5064
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-00-ts-naphboh3-ts0 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 | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-00-ts-naphboh3-ts0 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-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 | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-01-naphboh3-h2o base-catalysis-01-naphboh3-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -712.902315447; Eh | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-01-naphboh3-h2o 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-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 | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-02-ts-naphboh3-ts1 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 | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-02-ts-naphboh3-ts1 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-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 | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-10-ts-naphbpinoh-ts0 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 | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-10-ts-naphbpinoh-ts0 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 | | | |
 | 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 | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-11-naphbpinoh-h2o base-catalysis-11-naphbpinoh-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -947.103674661; Eh | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-11-naphbpinoh-h2o base-catalysis-11-naphbpinoh-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -946.18830788; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-11-naphbpinoh-h2o/base-catalysis-11-naphbpinoh-h2o-opt base-catalysis-11-naphbpinoh-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -947.103674661; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-11-naphbpinoh-h2o/base-catalysis-11-naphbpinoh-h2o-orcasp base-catalysis-11-naphbpinoh-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -946.18830788; Eh | | | |
