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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9e-pcbu3/9e-pcbu3-19-t3/9e-pcbu3-19-t3-orcasp 9e-pcbu3-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1472.81864033; Eh | |||
 | 26-Jan-2025 | /3q-ruphos/3q-ruphos-19-t3/3q-ruphos-19-t3-orcasp 3q-ruphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2319.94499914; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-02-ts-rxt-c1/9b-cptjohnphos-02-ts-rxt-c1-opt 9b-cptjohnphos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2034.23570106; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-16-t2-h2o/3x-tbubrettphos-16-t2-h2o-opt 3x-tbubrettphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2616.20617264; Eh | |||
 | 26-Jan-2025 | /3g-ptbu2cy/3g-ptbu2cy-06-c2-h2o/3g-ptbu2cy-06-c2-h2o-opt 3g-ptbu2cy-06-c2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1807.50439075; Eh | |||
 | 26-Jan-2025 | /3n-cymephos/3n-cymephos-15-t2/3n-cymephos-15-t2-opt 3n-cymephos-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2151.99315972; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-45-p1-h2o/9a-cbujohnphos-45-p1-h2o-orcasp 9a-cbujohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2892.49553069; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn18-t3-boh3/3m-cyjohnphos-6cn18-t3-boh3-orcasp 3m_cyjohnphos_6cn18_t3_boh3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2278.71153570; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-39-t2-lig/3d-pcpt3-39-t2-lig-orcasp 3d-pcpt3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2693.06069452; Eh | |||
 | 26-Jan-2025 | /3o-davephos/3o-davephos-18-t3-boh3/3o-davephos-18-t3-boh3-orcasp 3o-davephos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2320.24029014; Eh |
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