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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-04-ts-c1-c2/9e-pcbu3-04-ts-c1-c2-orcasp 9e-pcbu3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.45311588; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-06-c2-h2o/9e-pcbu3-06-c2-h2o-orcasp 9e-pcbu3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1724.78329394; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-03-c1/9e-pcbu3-03-c1-orcasp 9e-pcbu3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.45965056; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-05-c2/9e-pcbu3-05-c2-orcasp 9e-pcbu3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.52322411; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-45-p1-h2o/9d-mejohnphos-45-p1-h2o-opt 9d-mejohnphos-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2429.69695465; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-02-ts-rxt-c1/9e-pcbu3-02-ts-rxt-c1-opt 9e-pcbu3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.19591659; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-00-lpdoh2/9e-pcbu3-00-lpdoh2-opt 9e-pcbu3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2178.72618156; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-01-rxt/9e-pcbu3-01-rxt-opt 9e-pcbu3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1650.21961538; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-99-lig/9d-mejohnphos-99-lig-opt 9d-mejohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -882.557014289; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-45-p1-h2o/9d-mejohnphos-45-p1-h2o-orcasp 9d-mejohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2427.26340418; Eh |
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