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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /unlig-pdoh2/unlig-pdoh2-11-int4/unlig-pdoh2-11-int4-opt unlig-pdoh2-11-int4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1225.33156664; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-09-c3/3w-tbuxphos-09-c3-opt 3w-tbuxphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.55243369; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-67-t4ob-h2o/3w-tbuxphos-67-t4ob-h2o-orcasp 3w-tbuxphos-67-t4ob-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.92316019; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-02-ts-rxt-c1/9g-pet3-02-ts-rxt-c1-orcasp 9g-pet3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.03316785; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-16-t2-h2o/3k-phjohnphos-16-t2-h2o-orcasp 3k-phjohnphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.58437859; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-21-t4/3aa-adbrettphos-21-t4-orcasp 3aa-adbrettphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.46623489; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-57-koh-ref/3m-cyjohnphos-57-koh-ref-opt 3m-cyjohnphos-57-koh-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2227.25951553; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-20-ts-t3-t4/3q-ruphos-20-ts-t3-t4-opt 3q-ruphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2322.56539960; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-01-rxt/3q-ruphos-01-rxt-opt 3q-ruphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2498.33528215; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-koh/base-reactants-koh-opt base-reactants-koh-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -675.316293559; Eh |
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