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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3w-tbuxphos/3w-tbuxphos-03-c1/3w-tbuxphos-03-c1-orcasp 3w-tbuxphos-03-c1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2308.59947963; Eh
thumbnail.jpeg26-Jan-2025/9h-pme3/9h-pme3-03-c1/9h-pme3-03-c1-orcasp 9h-pme3-03-c1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1299.52173125; Eh
thumbnail.jpeg26-Jan-2025/3i-pad3/3i-pad3-15-t2/3i-pad3-15-t2-orcasp 3i-pad3-15-t2-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2346.69160201; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-60-ts-t2-t3ob/3x-tbubrettphos-60-ts-t2-t3ob-opt 3x-tbubrettphos-60-ts-t2-t3ob-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2692.50936903; Eh
thumbnail.jpeg26-Jan-2025/9c-etjohnphos/9c-etjohnphos-12-ts-rxt-t1/9c-etjohnphos-12-ts-rxt-t1-opt 9c-etjohnphos-12-ts-rxt-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1801.24062833; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps/3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcasp 3x-tbubrettphos-77-ts-t5ob-t6ob-4mps-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2228.62245079; Eh
thumbnail.jpeg26-Jan-2025/3h-ptbu3/3h-ptbu3-11-c4/3h-ptbu3-11-c4-opt 3h-ptbu3-11-c4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1478.11193349; Eh
thumbnail.jpeg26-Jan-2025/3w-tbuxphos/3w-tbuxphos-19-t3/3w-tbuxphos-19-t3-opt 3w-tbuxphos-19-t3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2135.54555207; Eh
thumbnail.jpeg5-May-2025/3m-cyjohnphos/3m-cyjohnphos-6omee08-ec3-bpinoh/3m-cyjohnphos-6omee08-ec3-bpinoh-orcasp 3m_cyjohnphos_6omee08_ec3_bpinohSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2534.82363006; Eh
thumbnail.jpeg5-May-2025/3m-cyjohnphos/3m-cyjohnphos-6omee17-et2-h2o/3m-cyjohnphos-6omee17-et2-h2o-orcasp 3m_cyjohnphos_6omee17_et2_h2oSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2534.78108500; Eh
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