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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3a-pph3/3a-pph3-21-t4/3a-pph3-21-t4-opt 3a-pph3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.19142326; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-12-ts-rxt-t1/3d-pcpt3-12-ts-rxt-t1-orcasp 3d-pcpt3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1766.07980804; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-45-p1-h2o/9e-pcbu3-45-p1-h2o-orcasp 9e-pcbu3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2282.17594811; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-10-ts-c3-c4/9g-pet3-10-ts-c3-c4-orcasp 9g-pet3-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1241.36824253; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-01-rxt/3s-brettphos-01-rxt-orcasp 3s-brettphos-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2691.45653253; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-99-lig/3t-tbujohnphos-99-lig-orcasp 3t-tbujohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1116.91377390; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-39-t2-lig/9b-cptjohnphos-39-t2-lig-opt 9b-cptjohnphos-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3228.33729356; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-75-t5ob/3x-tbubrettphos-75-t5ob-opt 3x-tbubrettphos-75-t5ob-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2154.75510887; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-23-ts-c5-c6/3q-ruphos-23-ts-c5-c6-opt 3q-ruphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.63192970; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-42-p1/9d-mejohnphos-42-p1-opt 9d-mejohnphos-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2353.38317093; Eh |
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