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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Aug-2024/3e-cymephos/3e-cymephos-11-c4 3e-cymephos-11-c4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1976.23987326; Eh
thumbnail.jpeg26-Jan-2025/unlig-pdoh2/unlig-pdoh2-33-ts-int6c-re/unlig-pdoh2-33-ts-int6c-re-opt unlig-pdoh2-33-ts-int6c-re-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1401.09058334; Eh
thumbnail.jpeg26-Jan-2025/unlig-pdoh2/unlig-pdoh2-30-ts-int7t-int8t/unlig-pdoh2-30-ts-int7t-int8t-opt unlig-pdoh2-30-ts-int7t-int8t-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1225.29814302; Eh
thumbnail.jpeg26-Jan-2025/unlig-pdoh2/unlig-pdoh2-32-rmurxt/unlig-pdoh2-32-rmurxt-opt unlig-pdoh2-32-rmurxt-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1680.41408600; Eh
thumbnail.jpeg26-Jan-2025/unlig-pdoh2/unlig-pdoh2-29-int7t/unlig-pdoh2-29-int7t-opt unlig-pdoh2-29-int7t-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1225.31221427; Eh
thumbnail.jpeg26-Jan-2025/unlig-pdoh2/unlig-pdoh2-31-int8t/unlig-pdoh2-31-int8t-opt unlig-pdoh2-31-int8t-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1225.35058682; Eh
thumbnail.jpeg26-Jan-2025/unlig-pdoh2/unlig-pdoh2-24-ts-int5t-int6t/unlig-pdoh2-24-ts-int5t-int6t-opt unlig-pdoh2-24-ts-int5t-int6t-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1401.04671749; Eh
thumbnail.jpeg26-Jan-2025/unlig-pdoh2/unlig-pdoh2-27-ts-int6t-int7t/unlig-pdoh2-27-ts-int6t-int7t-opt unlig-pdoh2-27-ts-int6t-int7t-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1477.35565321; Eh
thumbnail.jpeg26-Jan-2025/unlig-pdoh2/unlig-pdoh2-26-int6t-h2o/unlig-pdoh2-26-int6t-h2o-opt unlig-pdoh2-26-int6t-h2o-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1477.36063575; Eh
thumbnail.jpeg26-Jan-2025/unlig-pdoh2/unlig-pdoh2-28-int7t-boh3/unlig-pdoh2-28-int7t-boh3-opt unlig-pdoh2-28-int7t-boh3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1477.37477534; Eh
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