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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-01-rxt/3e-pcy3-01-rxt-orcasp 3e-pcy3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.65832532; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-03-c1/3e-pcy3-03-c1-orcasp 3e-pcy3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1883.63589189; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-45-p1-h2o/3d-pcpt3-45-p1-h2o-opt 3d-pcpt3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2520.09427456; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-44-ts-t3-p1/3d-pcpt3-44-ts-t3-p1-opt 3d-pcpt3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2520.04347677; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-43-t3-lig/3d-pcpt3-43-t3-lig-opt 3d-pcpt3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2520.06214665; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-00-lpdoh2/3e-pcy3-00-lpdoh2-opt 3e-pcy3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2649.74485814; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-99-lig/3d-pcpt3-99-lig-opt 3d-pcpt3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -927.758712303; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-44-ts-t3-p1/3d-pcpt3-44-ts-t3-p1-orcasp 3d-pcpt3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point; Single point | - | def2-QZVPP; def2-QZVPP/C | -2517.36284982; -2517.36282365; Eh; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-45-p1-h2o/3d-pcpt3-45-p1-h2o-orcasp 3d-pcpt3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2517.40876193; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-43-t3-lig/3d-pcpt3-43-t3-lig-orcasp 3d-pcpt3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2517.39532119; Eh |
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