Supplementary data for "Does the total energy difference method for modelling core level photoemission fail for bigger molecules?"
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Δ-Self-Consistent-Field calculations of core electron binding energies in 14 medium-sized molecules: 1,2-C2B10H12 (ortho-carborane), 1,7-C2B10H12 (meta-carborane), 2,3-C2B4H8, 1,5-C2B3H5, 2,4-C2B5H7, 1,5-C2B3(C2H5)5, C14H10O (anthrone), C24H12 (coronene), C14H10 (phenanthrene), V(CO)3C7H7, Mn(CO)3C5H5, Co(CO)2C5H5, Fe(C5H5)2, C8H12N2 (N,N-dimethyl-p-phenylenediamine), and C8H11N (N,N-dimethylaniline). G0W0 calculations of valence level eigenvalues in anthrone.
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Zenodo创建时间:
2026-04-01



