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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-84-lig 3a-iprjohnphos-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1039.48161714; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-11-c4 2e-pipr3-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.45533102; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-20-ts-t3-t4 9b-cptjohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1856.35957959; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-16-t2-h2o 3k-tbujohnphos-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.30172999; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-00-lpdoh2 3k-tbujohnphos-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2791.46317482; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-43-t3-lig 9d-mejohnphos-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2427.22694223; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-k2hpo4 base-reactants-k2hpo4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1841.38616071; Eh | |||
 | 6-Aug-2024 | /9c-etjohnphos/9c-etjohnphos-16-t2-h2o 9c-etjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1877.57935960; Eh | |||
 | 7-Aug-2024 | /3i-xphos/3i-xphos-36-ts-rxt-yb 3i-xphos-36-ts-rxt-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.13822803; Eh | |||
 | 6-Aug-2024 | /3c-phdavephos/3c-phdavephos-19-t3 3c-phdavephos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2063.52358246; Eh |
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