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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3j-iprjohnphos/3j-iprjohnphos-15-t2/3j-iprjohnphos-15-t2-orcasp 3j-iprjohnphos-15-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1877.72410385; Eh
thumbnail.jpeg26-Jan-2025/3v-tbudavephos/3v-tbudavephos-02-ts-rxt-c1/3v-tbudavephos-02-ts-rxt-c1-opt 3v-tbudavephos-02-ts-rxt-c1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2091.85734863; Eh
thumbnail.jpeg26-Jan-2025/3a-pph3/3a-pph3-24-t5/3a-pph3-24-t5-opt 3a-pph3-24-t5-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1951.22680302; Eh
thumbnail.jpeg5-May-2025/3m-cyjohnphos/3m-cyjohnphos-6cn07-ts-c2-c3/3m-cyjohnphos-6cn07-ts-c2-c3-orcasp 3m_cyjohnphos_6cn07_ts_c2_c3Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2278.72502921; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-63-t3ob/3x-tbubrettphos-63-t3ob-orcasp 3x-tbubrettphos-63-t3ob-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2537.08147697; Eh
thumbnail.jpeg26-Jan-2025/9a-cbujohnphos/9a-cbujohnphos-00-lpdoh2/9a-cbujohnphos-00-lpdoh2-orcasp 9a-cbujohnphos-00-lpdoh2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2786.66578599; Eh
thumbnail.jpeg26-Jan-2025/3w-tbuxphos/3w-tbuxphos-16-t2-h2o/3w-tbuxphos-16-t2-h2o-orcasp 3w-tbuxphos-16-t2-h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2384.89055770; Eh
thumbnail.jpeg26-Jan-2025/3i-pad3/3i-pad3-06-c2-h2o/3i-pad3-06-c2-h2o-orcasp 3i-pad3-06-c2-h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2422.97954680; Eh
thumbnail.jpeg26-Jan-2025/3w-tbuxphos/3w-tbuxphos-08-c3-boh3/3w-tbuxphos-08-c3-boh3-orcasp 3w-tbuxphos-08-c3-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2384.91245053; Eh
thumbnail.jpeg26-Jan-2025/3e-pcy3/3e-pcy3-56-oh-ref/3e-pcy3-56-oh-ref-orcasp 3e-pcy3-56-oh-ref-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1399.04934341; Eh
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