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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-08-c3-boh3/9c-etjohnphos-08-c3-boh3-opt 9c-etjohnphos-08-c3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1877.61130822; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-09-c3/9h-pme3-09-c3-opt 9h-pme3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1125.08725367; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-24-t5/3q-ruphos-24-t5-opt 3q-ruphos-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.64274454; Eh | |||
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-02-ts-rxt-c1/9e-pcbu3-02-ts-rxt-c1-orcasp 9e-pcbu3-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1648.44918796; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-23-ts-c5-c6/3e-pcy3-23-ts-c5-c6-orcasp 3e-pcy3-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.88414550; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6omee01-ecrxt/3m-cyjohnphos-6omee01-ecrxt-orcasp 3m_cyjohnphos_6omee01_ecrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2458.50654197; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-22-c5/3t-tbujohnphos-22-c5-orcasp 3t-tbujohnphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.32002591; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn11-c4/3m-cyjohnphos-6cn11-c4-opt 3m_cyjohnphos_6cn11_c4 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2029.08715750; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-10-ts-c3-c4/3y-me4tbuxphos-10-ts-c3-c4-orcasp 3y-me4tbuxphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.59188923; Eh | |||
 | 26-Jan-2025 | /3m-cyjohnphos/3m-cyjohnphos-40-ts-t2-p1/3m-cyjohnphos-40-ts-t2-p1-orcasp 3m-cyjohnphos-40-ts-t2-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3381.67288260; Eh |
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