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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-03-c1/3k-phjohnphos-03-c1-opt 3k-phjohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.54038433; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-04-ts-c1-c2/3k-phjohnphos-04-ts-c1-c2-orcasp 3k-phjohnphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.27865849; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-06-c2-h2o/3k-phjohnphos-06-c2-h2o-orcasp 3k-phjohnphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.60822030; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-03-c1/3k-phjohnphos-03-c1-orcasp 3k-phjohnphos-03-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.28355164; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-05-c2/3k-phjohnphos-05-c2-orcasp 3k-phjohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.34590349; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-02-ts-rxt-c1/3k-phjohnphos-02-ts-rxt-c1-opt 3k-phjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.52523242; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-00-lpdoh2/3k-phjohnphos-00-lpdoh2-opt 3k-phjohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3089.38911146; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-01-rxt/3k-phjohnphos-01-rxt-opt 3k-phjohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.54483540; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-99-lig/3j-iprjohnphos-99-lig-opt 3j-iprjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1039.48161714; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-02-ts-rxt-c1/3k-phjohnphos-02-ts-rxt-c1-orcasp 3k-phjohnphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2103.27651180; Eh |
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