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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Aug-2024 | /3m-tbudavephos/3m-tbudavephos-02-ts-rxt-c1 3m-tbudavephos-02-ts-rxt-c1-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2091.85734863; Eh | |||
 | 6-Aug-2024 | /base-reactants/base-reactants-pd2oac4 base-reactants-pd2oac4-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -1168.24677984; Eh | |||
 | 7-Aug-2024 | /3i-xphos/3i-xphos-37-yb 3i-xphos-37-yb-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2542.17105570; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-52-cs-ref 3k-tbujohnphos-52-cs-ref-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1702.50460656; Eh | |||
 | 6-Aug-2024 | /9g-pet3/9g-pet3-45-p1-h2o 9g-pet3-45-p1-h2o-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1819.35160329; Eh | |||
 | 6-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-18-t3-boh3 3n-tbuxphos-18-t3-boh3-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2384.90497431; Eh | |||
 | 6-Aug-2024 | /3k-tbujohnphos/3k-tbujohnphos-22-c5 3k-tbujohnphos-22-c5-orcasp | Ser, Cher Tian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -2032.32002591; Eh | |||
 | 6-Aug-2024 | /9b-cptjohnphos/9b-cptjohnphos-16-t2-h2o 9b-cptjohnphos-16-t2-h2o-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2110.57928995; Eh | |||
 | 7-Aug-2024 | /3n-tbuxphos/3n-tbuxphos-29-ts-xa-t3 3n-tbuxphos-29-ts-xa-t3-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2135.51846466; Eh | |||
 | 6-Aug-2024 | /9f-pcpr3/9f-pcpr3-39-t2-lig 9f-pcpr3-39-t2-lig-opt | Ser, Cher Tian | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | DEF2SVP DEF2SVP/W06 | -2224.81858277; Eh |
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