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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-02-ts-rxt-c1/9d-mejohnphos-02-ts-rxt-c1-opt 9d-mejohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1722.76568158; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-86-c2-naphboh2/3h-ptbu3-86-c2-naphboh2-opt 3h-ptbu3-86-c2-naphboh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2214.78466855; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-98-lpd0/3e-pcy3-98-lpd0-opt 3e-pcy3-98-lpd0-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1173.42219383; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-19-t3/3c-pipr3-19-t3-opt 3c-pipr3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.44579720; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-05-c2/3r-xphos-05-c2-opt 3r-xphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2465.89080153; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-07-ts-c2-c3/9d-mejohnphos-07-ts-c2-c3-orcasp 9d-mejohnphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1797.31028065; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-16-t2-h2o/3h-ptbu3-16-t2-h2o-orcasp 3h-ptbu3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.34166785; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-16-t2-h2o/3f-pcy2tbu-16-t2-h2o-opt 3f-pcy2tbu-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.75778558; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-24-t5/3d-pcpt3-24-t5-opt 3d-pcpt3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.29930392; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-99-lig/3m-cyjohnphos-99-lig-opt 3m-cyjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1272.50223117; Eh |
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