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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3u-tbumephos/3u-tbumephos-17-ts-t2-t3/3u-tbumephos-17-ts-t2-t3-orcasp 3u-tbumephos-17-ts-t2-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2071.46888125; Eh
thumbnail.jpeg26-Jan-2025/9b-cptjohnphos/9b-cptjohnphos-16-t2-h2o/9b-cptjohnphos-16-t2-h2o-orcasp 9b-cptjohnphos-16-t2-h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2108.32121947; Eh
thumbnail.jpeg26-Jan-2025/3m-cyjohnphos/3m-cyjohnphos-19-t3/3m-cyjohnphos-19-t3-orcasp 3m-cyjohnphos-19-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1934.77006010; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-12-ts-rxt-t1/3y-me4tbuxphos-12-ts-rxt-t1-opt 3y-me4tbuxphos-12-ts-rxt-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2468.16151114; Eh
thumbnail.jpeg5-May-2025/3m-cyjohnphos/3m-cyjohnphos-6ome08-c3-boh3/3m-cyjohnphos-6ome08-c3-boh3-opt 3m_cyjohnphos_6ome08_c3_boh3Ser, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2303.41307535; Eh
thumbnail.jpeg26-Jan-2025/3e-pcy3/3e-pcy3-90-ts-hc1-hc2/3e-pcy3-90-ts-hc1-hc2-opt 3e-pcy3-90-ts-hc1-hc2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2194.58704005; Eh
thumbnail.jpeg26-Jan-2025/3s-brettphos/3s-brettphos-04-ts-c1-c2/3s-brettphos-04-ts-c1-c2-opt 3s-brettphos-04-ts-c1-c2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2694.45948610; Eh
thumbnail.jpeg26-Jan-2025/9f-pcpr3/9f-pcpr3-13-t1/9f-pcpr3-13-t1-opt 9f-pcpr3-13-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1532.50654304; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-18-t3-boh3/3y-me4tbuxphos-18-t3-boh3-orcasp 3y-me4tbuxphos-18-t3-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2541.56352411; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-41-p1-boh3/3t-tbujohnphos-41-p1-boh3-orcasp 3t-tbujohnphos-41-p1-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-3072.93687019; Eh
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