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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-19-t3/3aa-adbrettphos-19-t3-orcasp 3aa-adbrettphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2824.48188837; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-10-ts-c3-c4/3x-tbubrettphos-10-ts-c3-c4-opt 3x-tbubrettphos-10-ts-c3-c4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2364.11706234; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-09-c3/3y-me4tbuxphos-09-c3-opt 3y-me4tbuxphos-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2292.45534008; Eh | |||
 | 26-Jan-2025 | /3aa-adbrettphos/3aa-adbrettphos-22-c5/3aa-adbrettphos-22-c5-opt 3aa-adbrettphos-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -3079.89824999; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-44-ts-t3-p1/3e-pcy3-44-ts-t3-p1-orcasp 3e-pcy3-44-ts-t3-p1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point; Single point | - | def2-QZVPP; def2-QZVPP/C | -2752.46749895; -2752.46749698; Eh; Eh | |||
 | 26-Jan-2025 | /3z-adjohnphos/3z-adjohnphos-10-ts-c3-c4/3z-adjohnphos-10-ts-c3-c4-orcasp 3z-adjohnphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2243.40642798; Eh | |||
 | 26-Jan-2025 | /3e-pcy3/3e-pcy3-18-t3-boh3/3e-pcy3-18-t3-boh3-orcasp 3e-pcy3-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1959.91169647; Eh | |||
 | 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 | /3e-pcy3/3e-pcy3-00-lpdoh2/3e-pcy3-00-lpdoh2-orcasp 3e-pcy3-00-lpdoh2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2646.69520324; Eh | |||
 | 26-Jan-2025 | /3j-iprjohnphos/3j-iprjohnphos-37-yb/3j-iprjohnphos-37-yb-orcasp 3j-iprjohnphos-37-yb-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.96571851; Eh |
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