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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-30-ts-t2-xb/3y-me4tbuxphos-30-ts-t2-xb-orcasp 3y-me4tbuxphos-30-ts-t2-xb-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2465.29148125; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-29-ts-xa-t3/3y-me4tbuxphos-29-ts-xa-t3-orcasp 3y-me4tbuxphos-29-ts-xa-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2289.63080253; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-32-ts-xb-t3/3y-me4tbuxphos-32-ts-xb-t3-orcasp 3y-me4tbuxphos-32-ts-xb-t3-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2289.62433315; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-31-xb/3y-me4tbuxphos-31-xb-orcasp 3y-me4tbuxphos-31-xb-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2213.39765887; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-27-ts-t2-xa/3y-me4tbuxphos-27-ts-t2-xa-opt 3y-me4tbuxphos-27-ts-t2-xa-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2468.18316552; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-29-ts-xa-t3/3y-me4tbuxphos-29-ts-xa-t3-opt 3y-me4tbuxphos-29-ts-xa-t3-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2292.43798777; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-25-ts-t5-t6/3y-me4tbuxphos-25-ts-t5-t6-opt 3y-me4tbuxphos-25-ts-t5-t6-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRPBEPBEDEF2SVP DEF2SVP/W06-2544.47964129; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-26-t6/3y-me4tbuxphos-26-t6-opt 3y-me4tbuxphos-26-t6-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2544.50786494; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-28-xa/3y-me4tbuxphos-28-xa-opt 3y-me4tbuxphos-28-xa-optSer, Cher TianGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumRPBEPBEDEF2SVP DEF2SVP/W06-2216.14510764; Eh
thumbnail.jpeg26-Jan-2025/3y-me4tbuxphos/3y-me4tbuxphos-27-ts-t2-xa/3y-me4tbuxphos-27-ts-t2-xa-orcasp 3y-me4tbuxphos-27-ts-t2-xa-orcaspSer, Cher TianOrca; 5.0.3; RELEASESingle point-def2-QZVPP; def2-QZVPP/C-2465.29242849; Eh
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