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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-49-t-ref/3m-cyjohnphos-49-t-ref-orcasp 3m-cyjohnphos-49-t-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1550.07922916; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-52-cs-ref/3h-ptbu3-52-cs-ref-orcasp 3h-ptbu3-52-cs-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1398.54344189; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-05-c2/9d-mejohnphos-05-c2-orcasp 9d-mejohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1721.06053624; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-12-ts-rxt-t1/3f-pcy2tbu-12-ts-rxt-t1-opt 3f-pcy2tbu-12-ts-rxt-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1808.42935244; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-23-ts-c5-c6/3w-tbuxphos-23-ts-c5-c6-opt 3w-tbuxphos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.55722649; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-54-cw-ref/3e-pcy3-54-cw-ref-opt 3e-pcy3-54-cw-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1401.14049506; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-11-c4/3k-phjohnphos-11-c4-opt 3k-phjohnphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1929.80681979; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-19-t3/3l-phdavephos-19-t3-opt 3l-phdavephos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2063.52358246; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-13-t1/3q-ruphos-13-t1-opt 3q-ruphos-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.33342479; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-20-ts-t3-t4/9e-pcbu3-20-ts-t3-t4-orcasp 9e-pcbu3-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.78390152; Eh |
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