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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3g-sphos/3g-sphos-04-ts-c1-c2 3g-sphos-04-ts-c1-c2-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2338.84348964; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-naphboh3 base-reactants-naphboh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -636.04946326; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-24-t5 3a-iprjohnphos-24-t5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1953.95792831; Eh | |||
 | 6-Aug-2024 | /2e-pipr3/2e-pipr3-45-p1-h2o 2e-pipr3-45-p1-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2056.46899238; Eh | |||
 | 7-Aug-2024 | /3h-ruphos/3h-ruphos-17-ts-t2-t3 3h-ruphos-17-ts-t2-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2574.62473314; Eh | |||
 | 7-Aug-2024 | /2h-pcy2tbu/2h-pcy2tbu-24-t5 2h-pcy2tbu-24-t5-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1884.74032046; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-84-lig 9b-cptjohnphos-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1194.01849777; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-47-oacu-ref 3k-tbujohnphos-47-oacu-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3400.53782976; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-45-p1-h2o 9b-cptjohnphos-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -3049.30836617; Eh | |||
 | 6-Aug-2024 | /9d-mejohnphos/9d-mejohnphos-18-t3-boh3 9d-mejohnphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1797.28977694; Eh |
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- 1231 RPBEPBE