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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-pcbu3-40-ts-t2-p1/9e-pcbu3-40-ts-t2-p1-opt 9e-pcbu3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2460.22363275; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-07-ts-c2-c3/9h-pme3-07-ts-c2-c3-opt 9h-pme3-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1377.14294308; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6omee14-et1/3e-pcy3-6omee14-et1-opt 3e_pcy3_6omee14_et1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2234.23297067; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-99-lig/9d-mejohnphos-99-lig-opt 9d-mejohnphos-99-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -882.557014289; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-15-t2/3i-pad3-15-t2-opt 3i-pad3-15-t2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.38495880; Eh | |||
 | 26-Jan-2025 | /3p-sphos/3p-sphos-01-rxt/3p-sphos-01-rxt-opt 3p-sphos-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2341.39226142; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cne12-etrxt/3m-cyjohnphos-6cne12-etrxt-orcasp 3m_cyjohnphos_6cne12_etrxt | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2436.30015491; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-16-t2-h2o/3d-pcpt3-16-t2-h2o-orcasp 3d-pcpt3-16-t2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.36761394; Eh | |||
 | 5-May-2025 | /3t-tbujohnphos/3t-tbujohnphos-6cn05-c2/3t-tbujohnphos-6cn05-c2-orcasp 3t_tbujohnphos_6cn05_c2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.08511463; Eh | |||
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-17-ts-t2-t3/9b-cptjohnphos-17-ts-t2-t3-opt 9b-cptjohnphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.56052388; Eh |
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