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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-07-ts-c2-c3/3f-pcy2tbu-07-ts-c2-c3-opt 3f-pcy2tbu-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.78362063; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-52-cs-ref/3e-pcy3-52-cs-ref-opt 3e-pcy3-52-cs-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1631.91521641; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-99-lig/9g-pet3-99-lig-opt 9g-pet3-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -578.260485055; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-03-c1/3m-cyjohnphos-03-c1-orcasp 3m-cyjohnphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.39771224; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-22-c5/3a-pph3-22-c5-orcasp 3a-pph3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.27152925; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-99-lig/3r-xphos-99-lig-orcasp 3r-xphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1623.88608183; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-00-lpdoh2/3l-phdavephos-00-lpdoh2-opt 3l-phdavephos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3356.81391159; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-16-t2-h2o/3r-xphos-16-t2-h2o-opt 3r-xphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.17390667; Eh | |||
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-34-ya/3s-brettphos-34-ya-opt 3s-brettphos-34-ya-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2694.48469500; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-03-c1/3c-pipr3-03-c1-opt 3c-pipr3-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1536.18690900; Eh |
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