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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-03-c1/3y-me4tbuxphos-03-c1-orcasp 3y-me4tbuxphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.26876646; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-42-p1/3a-pph3-42-p1-orcasp 3a-pph3-42-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2654.92892545; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-15-t2/3a-pph3-15-t2-orcasp 3a-pph3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.99353917; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee19-et3-bpinoh/3m-cyjohnphos-6omee19-et3-bpinoh-opt 3m_cyjohnphos_6omee19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2537.57279287; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6omee19-et3-bpinoh/3h-ptbu3-6omee19-et3-bpinoh-opt 3h_ptbu3_6omee19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.69436070; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-08-c3-boh3/9d-mejohnphos-08-c3-boh3-opt 9d-mejohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1799.14777299; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome01-rxt/3e-pcy3-6ome01-rxt-opt 3e_pcy3_6ome01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2000.04522545; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn03-c1/3e-pcy3-6cn03-c1-opt 3e_pcy3_6cn03_c1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.79659510; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-40-ts-t2-p1/9b-cptjohnphos-40-ts-t2-p1-orcasp 9b-cptjohnphos-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3224.93245179; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-45-p1-h2o/3m-cyjohnphos-45-p1-h2o-orcasp 3m-cyjohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3206.05447124; Eh |
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