. 2007 Nov 16;104(48):18919–18924. doi: 10.1073/pnas.0707035104

Table 3.

Natural charges (q_N), natural localized molecular orbital (NLMO) compositions, natural hybrid orbitals, and bond U-C orders

	q_U	q_C	NLMO	BO_W	BO_M	BO_GJ
H₃U≡CH	2.45	−1.17	22% U(s^0.05p^0.05d^1.03f) + 78% C(sp^1.06)	2.51	2.47	3.06
			39% U(d^0.34f) + 61% C(p)
F₃U≡CH	2.87	−0.95	18% U(s^0.10p^0.05d^0.96f) + 82% C(sp^0.97)	2.48	2.38	2.88
			47% U(d^0.19f) + 53% C(p)
Cl₃U≡CH	2.42	−0.91	20% U(s^0.09p^0.03d^1.05f) + 80% C(sp^0.96)	2.53	2.40	2.90
			48% U(d^0.19f) + 52% C(p)
Br₃U≡CH	2.35	−0.93	21% U(s^0.09p^0.03d^1.07f) + 79% C(sp^0.97)	2.53	2.39	2.90
			47% U(d^0.21f) + 53% C(p)
F₃U≡CF	2.78	−0.33	11% U(s^0.45p^0.03d^1.27f) + 89% C(sp^0.45)	2.14	2.18	2.57
			51% U(d^0.19f) + 49% C(p)

Only one of the two π-orbitals is listed as they are equivalent. BO_W, natural Wiberg bond order; BO_M, Mayer bond order; BO_GJ, Gophinatan–Jug bond order.