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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9h-pme3/9h-pme3-02-ts-rxt-c1/9h-pme3-02-ts-rxt-c1-orcasp 9h-pme3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.50478628; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-06-c2-h2o/9h-pme3-06-c2-h2o-orcasp 9h-pme3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1375.84107184; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-05-c2/9h-pme3-05-c2-orcasp 9h-pme3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.58132459; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-03-c1/9h-pme3-03-c1-orcasp 9h-pme3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1299.52173125; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-02-ts-rxt-c1/9h-pme3-02-ts-rxt-c1-opt 9h-pme3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.77814768; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-45-p1-h2o/9g-pet3-45-p1-h2o-opt 9g-pet3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1821.09434586; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-00-lpdoh2/9h-pme3-00-lpdoh2-opt 9h-pme3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1479.88793802; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-01-rxt/9h-pme3-01-rxt-opt 9h-pme3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.79826215; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-99-lig/9g-pet3-99-lig-opt 9g-pet3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -578.260485055; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-45-p1-h2o/9g-pet3-45-p1-h2o-orcasp 9g-pet3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.35160329; Eh |
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