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DLPNO-CCSD(T) calculations for mononuclear Fe complexes
May 6, 2022
Drosou, Maria; Pantazis, Dimitrios A., 2022, "DLPNO-CCSD(T) calculations for mononuclear Fe complexes", https://doi.org/10.17617/3.XWIA1R, Edmond, V1
Orca output files of DLPNO-CCSD(T) calculations on Fe complexes. Based on these results electronic energy differences between the high- and low-spin state isomers can be computed. Each directory contains results for each of the complexes as numbered in the original research paper...
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