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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-44-ts-t3-p1/3m-cyjohnphos-44-ts-t3-p1-opt 3m-cyjohnphos-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3209.52844443; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-39-t2-lig/3j-iprjohnphos-39-t2-lig-opt 3j-iprjohnphos-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2919.24706352; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-03-c1/3m-cyjohnphos-03-c1-opt 3m-cyjohnphos-03-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.73739546; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-13-t1/3a-pph3-13-t1-opt 3a-pph3-13-t1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1874.92309730; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-43-t3-lig/3c-pipr3-43-t3-lig-orcasp 3c-pipr3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2054.35892730; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-15-t2/3aa-adbrettphos-15-t2-orcasp 3aa-adbrettphos-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3000.14027358; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-24-t5/3t-tbujohnphos-24-t5-orcasp 3t-tbujohnphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.28783264; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome15-t2/3e-pcy3-6ome15-t2-orcasp 3e_pcy3_6ome15_t2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1997.89085949; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-01-rxt/3f-pcy2tbu-01-rxt-orcasp 3f-pcy2tbu-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.46719577; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn12-ts-rxt-t1/3e-pcy3-6cn12-ts-rxt-t1-opt 3e_pcy3_6cn12_ts_rxt_t1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1977.79067780; Eh |
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