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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3c-pipr3/3c-pipr3-15-t2/3c-pipr3-15-t2-orcasp 3c-pipr3-15-t2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1534.58484350; Eh | |||
 | 26-Jan-2025 | /3r-xphos/3r-xphos-13-t1/3r-xphos-13-t1-orcasp 3r-xphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2463.00617093; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn07-ts-c2-c3/3m-cyjohnphos-6cn07-ts-c2-c3-opt 3m_cyjohnphos_6cn07_ts_c2_c3 | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2281.17151869; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-07-ts-c2-c3/3aa-adbrettphos-07-ts-c2-c3-opt 3aa-adbrettphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.90811136; Eh | |||
 | 26-Jan-2025 | /9d-mejohnphos/9d-mejohnphos-07-ts-c2-c3/9d-mejohnphos-07-ts-c2-c3-opt 9d-mejohnphos-07-ts-c2-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1799.14088095; Eh | |||
 | 26-Jan-2025 | /9h-pme3/9h-pme3-41-p1-boh3/9h-pme3-41-p1-boh3-opt 9h-pme3-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1761.46417222; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-05-c2/3z-adjohnphos-05-c2-opt 3z-adjohnphos-05-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2421.89356665; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-88-hc1-boh3/3e-pcy3-88-hc1-boh3-orcasp 3e-pcy3-88-hc1-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2444.01771021; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6ome11-c4/3m-cyjohnphos-6ome11-c4-orcasp 3m_cyjohnphos_6ome11_c4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2048.97746772; 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 |
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