Table 1.

The possible scenarios of binding and the corresponding host-guest complex formation energy at T = 0 K obtained from ReaxFF simulations normalized per CB6. The lowest formation energy is the most favorable state.

#Nic	#CB6	KCal mol−1				eV/#CB6
N	M	E(mCB6 + nNic)	E(CB6)	E(Nic)	Ef(mCB6 + nNic)	Ef(mCB6 + nNic)
1	2	−27782.195	−11984.983	−3799.826	−6.202	−0.267
2	2	−31643.590	−11984.983	−3799.826	−36.986	−1.590
3	2	−35484.391	−11984.983	−3799.826	−57.473	−2.471
2	1	−19599.787	−11984.983	−3799.826	−15.152	−0.652
1	1	−15813.103	−11984.983	−3799.826	−28.294	−1.217
0	1	−11984.983	−11984.983	−3799.826	–	–
1	0	−3799.826	−11984.983	−3799.826	–	–