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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /9g-pet3/9g-pet3-84-lig 9g-pet3-84-lig-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -577.91290244; Eh | |||
 | 6-Aug-2024 | /3d-cyjohnphos/3d-cyjohnphos-04-ts-c1-c2 3d-cyjohnphos-04-ts-c1-c2-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2112.73280275; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-16-t2-h2o 3n-tbuxphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2387.59091769; Eh | |||
 | 7-Aug-2024 | /3p-me4tbuxphos/3p-me4tbuxphos-31-xb 3p-me4tbuxphos-31-xb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2216.17218149; Eh | |||
 | 6-Aug-2024 | /2d-potol3/2d-potol3-09-c3 2d-potol3-09-c3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1816.92189498; Eh | |||
 | 6-Aug-2024 | /3q-adjohnphos/3q-adjohnphos-84-lig 3q-adjohnphos-84-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1581.60933214; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-h2o base-reactants-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -76.2730145283; Eh | |||
 | 6-Aug-2024 | /3a-iprjohnphos/3a-iprjohnphos-08-c3-boh3 3a-iprjohnphos-08-c3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1954.01219685; Eh | |||
 | 6-Aug-2024 | /2k-pad3/2k-pad3-21-t4 2k-pad3-21-t4-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2171.01893549; Eh | |||
 | 6-Aug-2024 | /3e-cymephos/3e-cymephos-23-ts-c5-c6 3e-cymephos-23-ts-c5-c6-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2228.28108448; Eh |
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