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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-40-ts-t2-p1/9d-mejohnphos-40-ts-t2-p1-opt 9d-mejohnphos-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2605.37305321; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-18-t3-boh3/3v-tbudavephos-18-t3-boh3-opt 3v-tbudavephos-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.20115908; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-50-cl-ref/3m-cyjohnphos-50-cl-ref-opt 3m-cyjohnphos-50-cl-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2824.41632042; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-43-t3-lig/9h-pme3-43-t3-lig-opt 9h-pme3-43-t3-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1585.65763272; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-07-ts-c2-c3/3v-tbudavephos-07-ts-c2-c3-orcasp 3v-tbudavephos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2165.85359689; Eh | |||
 | 26-Jan-2025 | /3u-tbumephos/3u-tbumephos-08-c3-boh3/3u-tbumephos-08-c3-boh3-orcasp 3u-tbumephos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2071.50912623; Eh | |||
 | 26-Jan-2025 | /9g-pet3/9g-pet3-01-rxt/9g-pet3-01-rxt-orcasp 9g-pet3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1417.06074108; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-boh4/base-reactants-boh4-orcasp base-reactants-boh4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -327.65348216; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6ome06-c2-h2o/3t-tbujohnphos-6ome06-c2-h2o-opt 3t_tbujohnphos_6ome06_c2_h2o | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2148.83158828; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-59-t2-2h2o/3w-tbuxphos-59-t2-2h2o-opt 3w-tbuxphos-59-t2-2h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2463.90142200; Eh |
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