Extended Data Table 2 Experimental and calculated relative energy (in units of cm−1) between the J = 7/2 (8S7/2) ground state and the J = 7/2 (6D7/2 for MC-pDFT+SO and 6P7/2 for CAS+SO) excited state of Cm-1 and Cm-2 at different applied pressures

From: Compression of curium pyrrolidine-dithiocarbamate enhances covalency

  1. aThe CAS+SO calculation coupled 1o, 48s, 392q and 784d LS (Russell–Saunders) spin states and the MC-pDFT+SO calculation coupled 1o, 48s and 119q LS spin states. o, s, q and d stand for spin-octet, sextet, quartet and doublet, respectively.
  2. bEmission energy shift (ΔE) from 0 to 11 Gpa or 7 GPa. The calculated shifts listed in parentheses were extracted from the emission band maxima.
  3. ctPBE functional.
  4. dtLSDA functional.
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