DLPNO-CCSD(T) calculations for mononuclear Fe complexes
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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...
针对铁配合物开展DLPNO-CCSD(T)计算所得的Orca输出文件。基于上述计算结果，可获取高自旋态与低自旋态异构体之间的电子能差……
