. 2017 Jun 29;13(8):3722–3730. doi: 10.1021/acs.jctc.7b00310

Table 3. Elastic Constants of MIL-47(V) in Voigt Notation in GPa, Unit Cell Lengths in Å and Angles in Deg, and Volume V in Å³^a.

	Vanpoucke⁶⁵	Ortiz⁶⁴	PBE-D3^b	FF⁴³	FF^b
	35.4	40.68	39.53	12.50	42.55
	67.6	62.60	83.16	37.90	70.54
	34.0	36.15	29.56	17.26	39.43
	44.2	50.83	43.78	52.73	45.02
	6.7	7.76	9.66	2.07	9.12
	8.7	9.30	11.23	13.67	10.06
	15.2	12.58	19.35	–12.22	9.10
	10.2	9.28	11.72	–8.77	6.80
	46.0	46.98	48.15	24.62	51.44
a	6.842	6.79	6.807	6.754	6.901
b	16.394	16.05	16.696	16.561	16.125
c	13.854	13.98	13.190	13.735	14.131
α	90.00	90.00	90.00	89.924	90.00
V	1554.1	1523.5	1499.1	1536.2	1572.6

Constants: Exp.:¹⁹a = 6.8179, b = 16.143, c = 13.939, α = 90.00, V = 1534.15 at T = 296 K.

This work (FF = force field).

Table 3. Elastic Constants of MIL-47(V) in Voigt Notation in GPa, Unit Cell Lengths in Å and Angles in Deg, and Volume V in Å3a.