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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9h-pme3/9h-pme3-39-t2-lig 9h-pme3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1759.93047225; Eh | |||
 | 6-Aug-2024 | /3o-tbubrettphos/3o-tbubrettphos-13-t1 3o-tbubrettphos-13-t1-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2537.05218443; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-naphh base-reactants-naphh-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -384.68380718; Eh | |||
 | 7-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-41-p1-boh3 3a-iprjohnphos-41-p1-boh3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2919.27981777; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-40-ts-t2-p1 2e-pipr3-40-ts-t2-p1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2232.16891463; Eh | |||
 | 6-Aug-2024 | /2f-pcpt3/2f-pcpt3-24-t5 2f-pcpt3-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1844.29930392; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-21-t4 2e-pipr3-21-t4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1360.45870686; Eh | |||
 | 6-Aug-2024 | /3f-davephos/3f-davephos-10-ts-c3-c4 3f-davephos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2068.25619759; Eh | |||
 | 6-Aug-2024 | /2c-pph3/2c-pph3-39-t2-lig 2c-pph3-39-t2-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2906.83359782; Eh | |||
 | 6-Aug-2024 | /3g-sphos/3g-sphos-10-ts-c3-c4 3g-sphos-10-ts-c3-c4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2163.17366838; Eh |
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