CREST3.0.3exactdispatchgaps:v4samplingandstandaloneforallentropy. Actualv4oneconformer54framesSPerror8.12e-8Eh. Originalmissinganmr_nucinfofailurepreserved;matchingoldactualnuclearequivalenciesreused,standalone4rawduplicatedvs3deduprecords22temperaturerows. Independentfinite-recordS/Cp/H/G108checkstotal,maxthermoerr4.994e-7,S298raw2.354435clean1.631729calmolK. Standaloneun-groupedrecordsnoextrarotamer/mirrorfactors,notabsoluteentropy;v4notcontinuous54frameMD/no fullsampling. runrecipeincludesexpectedmissinginputdiagnosticcase;reference-onlyreadplotnophysicsreplay.
