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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-64-t3ob-1h2o 3p-me4tbuxphos-64-t3ob-1h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2156.91494062; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-04-ts-c1-c2 3p-me4tbuxphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2465.26275855; Eh | |||
 | 6-Aug-2024 | /3b-phjohnphos/3b-phjohnphos-17-ts-t2-t3 3b-phjohnphos-17-ts-t2-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2179.56276174; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-k3po4 base-reactants-k3po4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2440.41260394; Eh | |||
 | 7-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-70-c2dim 3d-cyjohnphos-70-c2dim-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3721.53010160; Eh | |||
 | 6-Aug-2024 | /2g-pcy3/2g-pcy3-80-lpd0boh3 2g-pcy3-80-lpd0boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1425.49142189; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-k2hpo4 base-reactants-k2hpo4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1841.55166159; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-19-t3 3a-iprjohnphos-19-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1703.98512911; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-20-ts-t3-t4 3q-adjohnphos-20-ts-t3-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.41795692; Eh | |||
 | 6-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-11-c4 3p-me4tbuxphos-11-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2289.61692366; Eh |
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