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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-81-t6ob-1h2o/3w-tbuxphos-81-t6ob-1h2o-opt 3w-tbuxphos-81-t6ob-1h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2078.76197414; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-08-c3-boh3/3o-davephos-08-c3-boh3-opt 3o-davephos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.80865679; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-11-c4/3v-tbudavephos-11-c4-opt 3v-tbudavephos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1916.13439334; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-15-t2/9h-pme3-15-t2-opt 9h-pme3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1300.80570744; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-11-c4/3d-pcpt3-11-c4-opt 3d-pcpt3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1592.26674186; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-02-ts-rxt-c1/3m-cyjohnphos-02-ts-rxt-c1-orcasp 3m-cyjohnphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.39114536; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-45-p1-h2o/9h-pme3-45-p1-h2o-orcasp 9h-pme3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1584.30377554; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-22-c5/3y-me4tbuxphos-22-c5-orcasp 3y-me4tbuxphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.57056656; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-21-t4/3x-tbubrettphos-21-t4-orcasp 3x-tbubrettphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2361.39918977; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome12-ts-rxt-t1/3m-cyjohnphos-6ome12-ts-rxt-t1-opt 3m_cyjohnphos_6ome12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.04432298; Eh |
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