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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-20-ts-t3-t4/3l-phdavephos-20-ts-t3-t4-orcasp 3l-phdavephos-20-ts-t3-t4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2061.14708164; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-16-t2-h2o/3l-phdavephos-16-t2-h2o-orcasp 3l-phdavephos-16-t2-h2o-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2313.11733763; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-18-t3-boh3/3l-phdavephos-18-t3-boh3-orcasp 3l-phdavephos-18-t3-boh3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2313.12396369; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-19-t3/3l-phdavephos-19-t3-orcasp 3l-phdavephos-19-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2061.18714391; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-12-ts-rxt-t1/3l-phdavephos-12-ts-rxt-t1-opt 3l-phdavephos-12-ts-rxt-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2239.24408215; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-14-ts-t1-t2/3l-phdavephos-14-ts-t1-t2-opt 3l-phdavephos-14-ts-t1-t2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2239.24360329; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-16-t2-h2o/3l-phdavephos-16-t2-h2o-opt 3l-phdavephos-16-t2-h2o-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2315.58144680; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-15-t2/3l-phdavephos-15-t2-opt 3l-phdavephos-15-t2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2239.27149208; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-13-t1/3l-phdavephos-13-t1-opt 3l-phdavephos-13-t1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2239.25817532; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-12-ts-rxt-t1/3l-phdavephos-12-ts-rxt-t1-orcasp 3l-phdavephos-12-ts-rxt-t1-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2236.82421914; Eh
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