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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-01-rxt/9b-cptjohnphos-01-rxt-opt 9b-cptjohnphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.26631146; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-42-p1/3t-tbujohnphos-42-p1-opt 3t-tbujohnphos-42-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2824.09728387; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-05-c2/3l-phdavephos-05-c2-opt 3l-phdavephos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2239.29479363; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-00-lpdoh2/3r-xphos-00-lpdoh2-opt 3r-xphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3809.99267713; Eh | |||
 | 26-Jan-2025 | /3f-pcy2tbu/3f-pcy2tbu-02-ts-rxt-c1/3f-pcy2tbu-02-ts-rxt-c1-orcasp 3f-pcy2tbu-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1806.44004025; Eh | |||
 | 26-Jan-2025 | /9c-etjohnphos/9c-etjohnphos-41-p1-boh3/9c-etjohnphos-41-p1-boh3-orcasp 9c-etjohnphos-41-p1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2759.63499412; Eh | |||
 | 26-Jan-2025 | /3t-tbujohnphos/3t-tbujohnphos-52-cs-ref/3t-tbujohnphos-52-cs-ref-orcasp 3t-tbujohnphos-52-cs-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1702.50460656; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-09-c3/3aa-adbrettphos-09-c3-orcasp 3aa-adbrettphos-09-c3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.48116910; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-89-hc1/3e-pcy3-89-hc1-orcasp 3e-pcy3-89-hc1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2192.08209614; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-72-t4-boh3h2o/3x-tbubrettphos-72-t4-boh3h2o-opt 3x-tbubrettphos-72-t4-boh3h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2692.53206610; Eh |
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