dataset
posted on 2025-02-26, 13:07 authored by Stephen Yuwono, Run Li, Tianyuan Zhang, Xiaosong Li, A DePrinceComparison between IP values obtained from all-electron and frozen-core IP-EOMCCSD/x2c-TZVPPall-2c calculations, IP values obtained using IP-EOMCCSD and the cc-pVnZ-DK n = D, T, Q, 5) basis sets for HCCCl and HCCBr, and timing information for selected IP-EOMCCSD calculations.
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