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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3e-pcy3/3e-pcy3-55-tw-ref/3e-pcy3-55-tw-ref-opt 3e-pcy3-55-tw-ref-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-1401.14169749; Eh
thumbnail.jpeg5-May-2025/3t-tbujohnphos/3t-tbujohnphos-6ome08-c3-boh3/3t-tbujohnphos-6ome08-c3-boh3-orcasp 3t_tbujohnphos_6ome08_c3_boh3Ser, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2146.55771593; Eh
thumbnail.jpeg26-Jan-2025/3t-tbujohnphos/3t-tbujohnphos-10-ts-c3-c4/3t-tbujohnphos-10-ts-c3-c4-orcasp 3t-tbujohnphos-10-ts-c3-c4-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1780.33494526; Eh
thumbnail.jpeg26-Jan-2025/3l-phdavephos/3l-phdavephos-17-ts-t2-t3/3l-phdavephos-17-ts-t2-t3-orcasp 3l-phdavephos-17-ts-t2-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2313.08618571; Eh
thumbnail.jpeg26-Jan-2025/3z-adjohnphos/3z-adjohnphos-24-t5/3z-adjohnphos-24-t5-orcasp 3z-adjohnphos-24-t5-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2495.36020635; Eh
thumbnail.jpeg26-Jan-2025/9b-cptjohnphos/9b-cptjohnphos-99-lig/9b-cptjohnphos-99-lig-orcasp 9b-cptjohnphos-99-lig-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-1192.91548610; Eh
thumbnail.jpeg26-Jan-2025/3x-tbubrettphos/3x-tbubrettphos-83-ts-t2-t3-6mps/3x-tbubrettphos-83-ts-t2-t3-6mps-opt 3x-tbubrettphos-83-ts-t2-t3-6mps-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2692.49164320; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-08-c3-boh3/3y-me4tbuxphos-08-c3-boh3-opt 3y-me4tbuxphos-08-c3-boh3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2544.52937152; Eh
thumbnail.jpeg26-Jan-2025/3z-adjohnphos/3z-adjohnphos-17-ts-t2-t3/3z-adjohnphos-17-ts-t2-t3-opt 3z-adjohnphos-17-ts-t2-t3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2498.14596922; Eh
thumbnail.jpeg26-Jan-2025/3m-cyjohnphos/3m-cyjohnphos-46-ub-ref/3m-cyjohnphos-46-ub-ref-opt 3m-cyjohnphos-46-ub-ref-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-3103.77814269; Eh
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