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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-16-t2-h2o/3t-tbujohnphos-16-t2-h2o-opt 3t-tbujohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.49330713; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne12-etrxt/3m-cyjohnphos-6cne12-etrxt-opt 3m_cyjohnphos_6cne12_etrxt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2439.01660907; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-11-c4/3aa-adbrettphos-11-c4-opt 3aa-adbrettphos-11-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2827.81705674; Eh | |||
 | 26-Jan-2025 | /3v-tbudavephos/3v-tbudavephos-22-c5/3v-tbudavephos-22-c5-opt 3v-tbudavephos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2168.20657746; Eh | |||
 | 26-Jan-2025 | /3h-ptbu3/3h-ptbu3-09-c3/3h-ptbu3-09-c3-opt 3h-ptbu3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1478.14716899; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-12-ts-rxt-t1/9d-mejohnphos-12-ts-rxt-t1-orcasp 9d-mejohnphos-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1720.99551231; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-05-c2/3j-iprjohnphos-05-c2-orcasp 3j-iprjohnphos-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1877.75081428; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-09-c3/3x-tbubrettphos-09-c3-orcasp 3x-tbubrettphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2361.40959278; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-01-rxt/3a-pph3-01-rxt-orcasp 3a-pph3-01-rxt-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1872.97609851; Eh | |||
 | 26-Jan-2025 | /3k-phjohnphos/3k-phjohnphos-02-ts-rxt-c1/3k-phjohnphos-02-ts-rxt-c1-opt 3k-phjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2105.52523242; Eh |
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