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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-02-ts-rxt-c1/3t-tbujohnphos-02-ts-rxt-c1-opt 3t-tbujohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1958.14934845; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn01-rxt/3m-cyjohnphos-6cn01-rxt-opt 3m_cyjohnphos_6cn01_rxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2204.83070454; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-10-ts-c3-c4/3n-cymephos-10-ts-c3-c4-opt 3n-cymephos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1976.22093910; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-09-c3/3aa-adbrettphos-09-c3-opt 3aa-adbrettphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.85493769; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-99-lig/9b-cptjohnphos-99-lig-opt 9b-cptjohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1194.01849777; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-33-ts-rxt-ya/3m-cyjohnphos-33-ts-rxt-ya-orcasp 3m-cyjohnphos-33-ts-rxt-ya-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2110.39893360; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-23-ts-c5-c6/3i-pad3-23-ts-c5-c6-orcasp 3i-pad3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2422.89261115; Eh | |||
 | 26-Jan-2025 | /3b-potol3/3b-potol3-06-c2-h2o/3b-potol3-06-c2-h2o-orcasp 3b-potol3-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.80895379; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-pd/base-reactants-pd-orcasp base-reactants-pd-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -127.44437092; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cne19-et3-bpinoh/3t-tbujohnphos-6cne19-et3-bpinoh-opt 3t_tbujohnphos_6cne19_et3_bpinoh | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2360.76621868; Eh |
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