“…34 Finally, the ic-MRCI prediction from Assaf et al slightly underestimate the bond length of the ground state, though is on par with experiment. 36 The first excited state of the complex is a 3 D, followed closely by a 3 P, and these states lie 12738.3 and 12963.1 cm À1 , respectively, above the ground state according to MRCI+Q. The 3 D has two electrons coupled in the 1s of hydrogen and two unpaired electrons on the 6s and 5d of lutetium.…”