Showing results 5459 to 5478 of 5754
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 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 | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-12-ts-naphbpinoh-ts1 base-catalysis-12-ts-naphbpinoh-ts1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -947.055966546; Eh | | | |
 | 6-Aug-2024 | /base-catalysis/base-catalysis-12-ts-naphbpinoh-ts1 base-catalysis-12-ts-naphbpinoh-ts1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -946.12874458; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-12-ts-naphbpinoh-ts1/base-catalysis-12-ts-naphbpinoh-ts1-opt base-catalysis-12-ts-naphbpinoh-ts1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -947.055966546; Eh | | | |
 | 26-Jan-2025 | /base-catalysis/base-catalysis-12-ts-naphbpinoh-ts1/base-catalysis-12-ts-naphbpinoh-ts1-orcasp base-catalysis-12-ts-naphbpinoh-ts1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -946.12874458; Eh | | | |
 | 6-Aug-2024 | /base-reactants/base-reactants-14dioxane base-reactants-14dioxane-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -307.069842281; Eh | | | |
 | 6-Aug-2024 | /base-reactants/base-reactants-14dioxane base-reactants-14dioxane-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.81026236; Eh | | | |
 | 26-Jan-2025 | /base-reactants/base-reactants-14dioxane/base-reactants-14dioxane-opt base-reactants-14dioxane-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -307.069842281; Eh | | | |
 | 26-Jan-2025 | /base-reactants/base-reactants-14dioxane/base-reactants-14dioxane-orcasp base-reactants-14dioxane-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.81026236; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaph/base-reactants-6cnnaph-opt base_reactants_6cnnaph | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -477.217087591; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaph/base-reactants-6cnnaph-orcasp base_reactants_6cnnaph | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -476.68931298; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-opt base_reactants_6cnnaphboh2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -652.919864492; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphboh2/base-reactants-6cnnaphboh2-orcasp base_reactants_6cnnaphboh2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -652.31543551; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-opt base_reactants_6cnnaphbpin | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -887.114641456; Eh | | | |
 | 5-May-2025 | /base-reactants/base-reactants-6cnnaphbpin/base-reactants-6cnnaphbpin-orcasp base_reactants_6cnnaphbpin | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -886.18852016; Eh | | | |
