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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-12-ts-rxt-t1/9c-etjohnphos-12-ts-rxt-t1-orcasp 9c-etjohnphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1799.34307147; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-41-p1-boh3/3d-pcpt3-41-p1-boh3-orcasp 3d-pcpt3-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2693.08694831; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-00-lpdoh2/9c-etjohnphos-00-lpdoh2-orcasp 9c-etjohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2478.10893435; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn15-t2/3m-cyjohnphos-6cn15-t2-orcasp 3m_cyjohnphos_6cn15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.44622747; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-11-c4/3y-me4tbuxphos-11-c4-opt 3y-me4tbuxphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.42293723; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-15-t2/3aa-adbrettphos-15-t2-opt 3aa-adbrettphos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3003.58908127; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-00-lpdoh2/3a-pph3-00-lpdoh2-opt 3a_pph3_00_lpdoh2 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2628.13954857; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pd/base-reactants-pd-opt base-reactants-pd-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -127.847512488; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-40-ts-t2-p1/9a-cbujohnphos-40-ts-t2-p1-orcasp 9a-cbujohnphos-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3068.10968904; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-06-c2-h2o/3aa-adbrettphos-06-c2-h2o-orcasp 3aa-adbrettphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3076.42224086; Eh |
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