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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee18-ts-et2-et3/3m-cyjohnphos-6omee18-ts-et2-et3-opt 3m_cyjohnphos_6omee18_ts_et2_et3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2537.53604089; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-07-ts-c2-c3/3z-adjohnphos-07-ts-c2-c3-opt 3z-adjohnphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.18791948; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-12-ts-rxt-t1/3c-pipr3-12-ts-rxt-t1-opt 3c-pipr3-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1536.17600931; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome21-t4/3e-pcy3-6ome21-t4-opt 3e_pcy3_6ome21_t4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1824.30232797; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-05-c2/3f-pcy2tbu-05-c2-opt 3f-pcy2tbu-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.48367892; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-11-c4/3c-pipr3-11-c4-opt 3c-pipr3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.45533102; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-19-t3/3a-pph3-19-t3-opt 3a-pph3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.18407420; 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 | /base-reactants/base-reactants-14dioxane/base-reactants-14dioxane-orcasp base-reactants-14dioxane-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.81026236; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-43-t3-lig/3a-pph3-43-t3-lig-opt 3a-pph3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2733.92232614; Eh |
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