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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg6-Aug-2024/3a-iprjohnphos/3a-iprjohnphos-05-c2 3a-iprjohnphos-05-c2-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1879.76423008; Eh
thumbnail.jpeg7-Aug-2024/3k-tbujohnphos/3k-tbujohnphos-46-ub-ref 3k-tbujohnphos-46-ub-ref-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2794.63902341; Eh
thumbnail.jpeg6-Aug-2024/3b-phjohnphos/3b-phjohnphos-25-ts-t5-t6 3b-phjohnphos-25-ts-t5-t6-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2181.83723845; Eh
thumbnail.jpeg6-Aug-2024/2j-ptbu3/2j-ptbu3-49-t-ref 2j-ptbu3-49-t-ref-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1092.96575944; Eh
thumbnail.jpeg7-Aug-2024/3c-phdavephos/3c-phdavephos-21-t4 3c-phdavephos-21-t4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2063.52519424; Eh
thumbnail.jpeg6-Aug-2024/unlig-pdoh2/unlig-pdoh2-08-int3-boh3 unlig-pdoh2-08-int3-boh3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1477.39256246; Eh
thumbnail.jpeg6-Aug-2024/9b-cptjohnphos/9b-cptjohnphos-06-c2-h2o 9b-cptjohnphos-06-c2-h2o-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2110.61126625; Eh
thumbnail.jpeg6-Aug-2024/3d-cyjohnphos/3d-cyjohnphos-02-ts-rxt-c1 3d-cyjohnphos-02-ts-rxt-c1-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2112.72348485; Eh
thumbnail.jpeg7-Aug-2024/3p-me4tbuxphos/3p-me4tbuxphos-20-ts-t3-t4 3p-me4tbuxphos-20-ts-t3-t4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2292.42819858; Eh
thumbnail.jpeg6-Aug-2024/3k-tbujohnphos/3k-tbujohnphos-10-ts-c3-c4 3k-tbujohnphos-10-ts-c3-c4-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-1782.40764322; Eh
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