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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-naphboh2/base-reactants-naphboh2-orcasp base-reactants-naphboh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -560.31011905; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-naphboh3/base-reactants-naphboh3-orcasp base-reactants-naphboh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -636.04946326; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-naph/base-reactants-naph-orcasp base-reactants-naph-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -384.68380718; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-koh/base-reactants-koh-orcasp base-reactants-koh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -675.25644325; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-k3po4h2o/base-reactants-k3po4h2o-opt base-reactants-k3po4h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2516.95975525; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-k2hpo4/base-reactants-k2hpo4-opt base-reactants-k2hpo4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1841.55166159; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-k3po4/base-reactants-k3po4-opt base-reactants-k3po4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2440.63490483; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-h2o/base-reactants-h2o-opt base-reactants-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -76.2730145283; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-koh/base-reactants-koh-opt base-reactants-koh-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -675.316293559; Eh | |||
 | 26-Jan-2025 | /base-reactants/base-reactants-k3po4h2o/base-reactants-k3po4h2o-orcasp base-reactants-k3po4h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-TZVPP/C | -2516.69338002; Eh |
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