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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3a-pph3/3a-pph3-06-c2-h2o/3a-pph3-06-c2-h2o-opt 3a-pph3-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.27603250; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-07-ts-c2-c3/3a-pph3-07-ts-c2-c3-opt 3a-pph3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1951.26992814; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-05-c2/3a-pph3-05-c2-opt 3a-pph3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.97112722; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-04-ts-c1-c2/3a-pph3-04-ts-c1-c2-orcasp 3a-pph3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95274536; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-07-ts-c2-c3/3a-pph3-07-ts-c2-c3-orcasp 3a-pph3-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.27712553; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-06-c2-h2o/3a-pph3-06-c2-h2o-orcasp 3a-pph3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.28569834; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-03-c1/3a-pph3-03-c1-orcasp 3a-pph3-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95601599; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-05-c2/3a-pph3-05-c2-orcasp 3a-pph3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1873.02324330; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaphbpin/base-reactants-6omenaphbpin-opt base_reactants_6omenaphbpin | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -909.354299962; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-02-ts-rxt-c1/3a-pph3-02-ts-rxt-c1-opt 3a-pph3-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.90678838; Eh |
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