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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /base-reactants/base-reactants-k2hpo4/base-reactants-k2hpo4-orcasp base-reactants-k2hpo4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1841.38616071; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-k3po4/base-reactants-k3po4-orcasp base-reactants-k3po4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2440.41260394; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-h2o/base-reactants-h2o-orcasp base-reactants-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -76.25345220; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-bpinoh/base-reactants-bpinoh-opt base-reactants-bpinoh-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -486.212172355; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-bpinoh2/base-reactants-bpinoh2-opt base-reactants-bpinoh2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -561.948316544; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-boh3/base-reactants-boh3-opt base-reactants-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -252.025091751; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-boh4/base-reactants-boh4-opt base-reactants-boh4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -327.738640023; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-bpinoh/base-reactants-bpinoh-orcasp base-reactants-bpinoh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -485.79317714; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-bpinoh2/base-reactants-bpinoh2-orcasp base-reactants-bpinoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -561.52643583; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-binaph/base-reactants-binaph-orcasp base-reactants-binaph-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -768.19603333; Eh |
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