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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3s-brettphos/3s-brettphos-06-c2-h2o/3s-brettphos-06-c2-h2o-orcasp 3s-brettphos-06-c2-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2767.75550009; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6ome09-c3/3e-pcy3-6ome09-c3-orcasp 3e_pcy3_6ome09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1822.23881269; Eh | |||
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-05-c2/3c-pipr3-05-c2-orcasp 3c-pipr3-05-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.62066884; Eh | |||
 | 26-Jan-2025 | /9a-cbujohnphos/9a-cbujohnphos-00-lpdoh2/9a-cbujohnphos-00-lpdoh2-opt 9a-cbujohnphos-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2789.76783359; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cne03-ec1/3e-pcy3-6cne03-ec1-opt 3e_pcy3_6cne03_ec1 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2211.98911148; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-00-lpdoh2/3d-pcpt3-00-lpdoh2-opt 3d-pcpt3-00-lpdoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2414.29983212; Eh | |||
 | 26-Jan-2025 | /3i-pad3/3i-pad3-01-rxt/3i-pad3-01-rxt-opt 3i-pad3-01-rxt-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2349.37846037; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-25-ts-t5-t6/3d-pcpt3-25-ts-t5-t6-orcasp 3d-pcpt3-25-ts-t5-t6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1842.33487195; Eh | |||
 | 26-Jan-2025 | /3w-tbuxphos/3w-tbuxphos-02-ts-rxt-c1/3w-tbuxphos-02-ts-rxt-c1-orcasp 3w-tbuxphos-02-ts-rxt-c1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2308.59430687; Eh | |||
 | 5-May-2025 | /base-reactants/base-reactants-6omenaphboh2/base-reactants-6omenaphboh2-orcasp base_reactants_6omenaphboh2 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -674.54111075; Eh |
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