Browsing by Author Ser, Cher Tian
Showing results 5439 to 5458 of 5754
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Dec-2025 | /A1/A1-opt A1_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -348.29285528640213; Eh | |||
 | 17-Dec-2025 | /A1/A1-sp A1_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -346.74309624975399; Eh | |||
 | 17-Dec-2025 | /A2/A2-opt A2_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -657.38225106960533; Eh | |||
 | 17-Dec-2025 | /A2/A2-sp A2_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -654.45568067957902; Eh | |||
 | 17-Dec-2025 | /A3/A3-opt A3_opt | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | -966.47144455461591; Eh | |||
 | 17-Dec-2025 | /A3/A3-sp A3_sp | Ser, Cher Tian | Orca; 6.0.0; RELEASE | Single point | DLPNO-CCSD(T1) | def2-TZVP; def2-TZVP/C | -962.16426355866361; Eh | |||
 | 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 |