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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome12-ts-rxt-t1/3e-pcy3-6ome12-ts-rxt-t1-orcasp 3e_pcy3_6ome12_ts_rxt_t1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.86382704; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-79-t5ob-2h2o/3w-tbuxphos-79-t5ob-2h2o-orcasp 3w-tbuxphos-79-t5ob-2h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2076.49199393; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-38-ts-yb-c1/3j-iprjohnphos-38-ts-yb-c1-orcasp 3j-iprjohnphos-38-ts-yb-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.93516087; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne12-etrxt/3t-tbujohnphos-6cne12-etrxt-orcasp 3t_tbujohnphos_6cne12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2281.91536384; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-19-t3/3l-phdavephos-19-t3-orcasp 3l-phdavephos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2061.18714391; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-05-c2/3f-pcy2tbu-05-c2-orcasp 3f-pcy2tbu-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.50698818; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-00-lpdoh2/3e-pcy3-00-lpdoh2-opt 3e-pcy3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2649.74485814; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-99-lig/3t-tbujohnphos-99-lig-opt 3t-tbujohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1117.93645877; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-89-hc1/3h-ptbu3-89-hc1-opt 3h-ptbu3-89-hc1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1962.73502500; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-42-p1/3a-pph3-42-p1-opt 3a-pph3-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2657.65352435; Eh |
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