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. 2022 Jul 7;7(28):24396–24414. doi: 10.1021/acsomega.2c01746

Table 4. Polarizability and Vertical Ionization Potential of M@TGQD.

	α (au)			VIP (eV)			VIP (eV)^a
TGQD:	α = 420 au			VIP = 6.15 eV			VIP = 6.14 eV^a
complex	Li	Na	K	Li	Na	K	Li	Na	K
M@rp	470			5.43			5.40
M@r8d	465	470	475	5.46	5.29	5.18	5.44	5.27	5.16
M@r8a	467	471	476	5.56	5.35	5.23	5.54	5.34	5.21
M@rc	470	471	474	5.32	5.20	5.12	5.30	5.19	5.11

^a

VIP calculated at B3LYP/6-311+G(2d,p).