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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn03-c1/3m-cyjohnphos-6cn03-c1-orcasp 3m_cyjohnphos_6cn03_c1 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2202.40206852; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-99-lig/3z-adjohnphos-99-lig-orcasp 3z-adjohnphos-99-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1579.98851379; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-02-ts-rxt-c1/3x-tbubrettphos-02-ts-rxt-c1-opt 3x-tbubrettphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.85849850; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-44-ts-t3-p1/9h-pme3-44-ts-t3-p1-opt 9h-pme3-44-ts-t3-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1585.64462879; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-20-ts-t3-t4/3z-adjohnphos-20-ts-t3-t4-opt 3z-adjohnphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2246.08750043; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-18-t3-boh3/3c-pipr3-18-t3-boh3-opt 3c-pipr3-18-t3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1612.50859635; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-11-c4/3l-phdavephos-11-c4-opt 3l-phdavephos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2063.51513073; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-19-t3/3h-ptbu3-19-t3-opt 3h-ptbu3-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.12227594; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-05-c2/3e-pcy3-05-c2-opt 3e-pcy3-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1885.76536353; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-09-c3/3a-pph3-09-c3-opt 3a-pph3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1699.21177899; Eh |
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