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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-07-ts-c2-c3 9b-cptjohnphos-07-ts-c2-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2108.34141389; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-04-ts-c1-c2 2c-pph3-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.95274536; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-05-int2 unlig-pdoh2-05-int2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1399.46481340; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-18-t3-boh3 2c-pph3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1949.25450188; Eh | |||
 | 6-Aug-2024 | /unlig-pdoh2/unlig-pdoh2-08-int3-boh3 unlig-pdoh2-08-int3-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1477.39256246; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-06-c2-h2o 9b-cptjohnphos-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.61126625; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-02-ts-rxt-c1 3d-cyjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.72348485; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-20-ts-t3-t4 3p-me4tbuxphos-20-ts-t3-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.42819858; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-10-ts-c3-c4 3k-tbujohnphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1782.40764322; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-49-t-ref 3d-cyjohnphos-49-t-ref-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1551.83967751; Eh |
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