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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /2j-ptbu3/2j-ptbu3-16-t2-h2o 2j-ptbu3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1728.34166785; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-43-t3-lig 2c-pph3-43-t3-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2731.16459236; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-21-t4 3p-me4tbuxphos-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.64084322; Eh | |||
 | 6-Aug-2024 | /2d-potol3/2d-potol3-22-c5 2d-potol3-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2066.80337856; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-21-t4 2c-pph3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1697.32382042; Eh | |||
 | 7-Aug-2024 | /9e-pcbu3/9e-pcbu3-40-ts-t2-p1 9e-pcbu3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2460.22363275; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-16-t2-h2o 3d-cyjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2189.06691071; Eh | |||
 | 7-Aug-2024 | /2g-pcy3/2g-pcy3-46-ub-ref 2g-pcy3-46-ub-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2649.74485588; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-05-c2 3d-cyjohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.78774234; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-binaph base-reactants-binaph-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -769.110452344; Eh |
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