Table 3. First four excited states which contribute to the D values for 5 and 6. Values originate from CASSCF and NEVPT2, found in parentheses, methods.

Compound	ES	Energy	D
5	First	77.6 (77.7)	–530.8 (–500.0)
	Second	5671.8 (5775.8)	34.3 (23.6)
	Third	5763.7 (5775.8)	13.1 (8.3)
	Fourth	5987.5 (6002.5)	15.4 (11.1)
6	First	244.3 (253.2)	–264.0 (–186.6)
	Second	6494.9 (6522.1)	24.6 (17.2)
	Third	7384.7 (7380.3)	21.6 (15.3)
	Fourth	9036.9 (9011.6)	7.1 (4.8)