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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-05-c2/3d-pcpt3-05-c2-opt 3d-pcpt3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.04424490; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-04-ts-c1-c2/3d-pcpt3-04-ts-c1-c2-orcasp 3d-pcpt3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07423247; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-06-c2-h2o/3d-pcpt3-06-c2-h2o-orcasp 3d-pcpt3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.40360994; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-03-c1/3d-pcpt3-03-c1-orcasp 3d-pcpt3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07942012; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-05-c2/3d-pcpt3-05-c2-orcasp 3d-pcpt3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.14305006; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-02-ts-rxt-c1/3d-pcpt3-02-ts-rxt-c1-opt 3d-pcpt3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1767.98227547; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-00-lpdoh2/3d-pcpt3-00-lpdoh2-opt 3d-pcpt3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2414.29983212; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-01-rxt/3d-pcpt3-01-rxt-opt 3d-pcpt3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1768.00605050; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-99-lig/3c-pipr3-99-lig-opt 3c-pipr3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -695.952030072; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-02-ts-rxt-c1/3d-pcpt3-02-ts-rxt-c1-orcasp 3d-pcpt3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07302811; Eh |
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