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. 2019 Jan 25;15(3):1492–1497. doi: 10.1021/acs.jctc.8b01277

Figure 4.

Figure 4

ROHF and CAS(32,34) isosurface plots of the 3s orbital for the 3Eg state and radial distribution functions along the out-of-plane z axis for the 3Eg and 5A1g states.