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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Jan-2025 | /9b-cptjohnphos/9b-cptjohnphos-19-t3/9b-cptjohnphos-19-t3-orcasp 9b-cptjohnphos-19-t3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1856.39937441; Eh | |||
 | 5-May-2025 | /3e-pcy3/3e-pcy3-6cn21-t4/3e-pcy3-6cn21-t4-orcasp 3e_pcy3_6cn21_t4 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1800.00381405; Eh | |||
 | 26-Jan-2025 | /3x-tbubrettphos/3x-tbubrettphos-30-ts-t2-xb/3x-tbubrettphos-30-ts-t2-xb-opt 3x-tbubrettphos-30-ts-t2-xb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2539.89890347; Eh | |||
 | 26-Jan-2025 | /3a-pph3/3a-pph3-45-p1-h2o/3a-pph3-45-p1-h2o-opt 3a-pph3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2733.96180795; Eh | |||
 | 26-Jan-2025 | /3d-pcpt3/3d-pcpt3-22-c5/3d-pcpt3-22-c5-opt 3d-pcpt3-22-c5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.34118997; Eh | |||
 | 5-May-2025 | /3m-cyjohnphos/3m-cyjohnphos-6cn06-c2-h2o/3m-cyjohnphos-6cn06-c2-h2o-orcasp 3m_cyjohnphos_6cn06_c2_h2o | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2278.73528792; Eh | |||
 | 26-Jan-2025 | /3l-phdavephos/3l-phdavephos-23-ts-c5-c6/3l-phdavephos-23-ts-c5-c6-orcasp 3l-phdavephos-23-ts-c5-c6-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2313.05749335; Eh | |||
 | 26-Jan-2025 | /9f-pcpr3/9f-pcpr3-12-ts-rxt-t1/9f-pcpr3-12-ts-rxt-t1-orcasp 9f-pcpr3-12-ts-rxt-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1530.92462981; Eh | |||
 | 26-Jan-2025 | /3y-me4tbuxphos/3y-me4tbuxphos-69-t4-boh3/3y-me4tbuxphos-69-t4-boh3-orcasp 3y-me4tbuxphos-69-t4-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2541.59171425; Eh | |||
 | 5-May-2025 | /3h-ptbu3/3h-ptbu3-6cn09-c3/3h-ptbu3-6cn09-c3-orcasp 3h_ptbu3_6cn09_c3 | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1568.43536064; Eh |
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