. Author manuscript; available in PMC: 2015 Sep 1.

Published in final edited form as: J Biomol NMR. 2015 May 21;62(3):327–340. doi: 10.1007/s10858-015-9947-2

Table 1.

Root-mean-square errors in the computed chemical shieldings (ppm) for the 5 Å cluster models of both systems using a locally dense basis approximation relative to a calculation using only the large basis.

System	Basis Sets	Size of Large Basis Region (Distance from Substrate)
System	Basis Sets	Substrate	2 Å	3 Å	4 Å	5 Å	6 Å	7 Å	8 Å
Hydrogen
2AP	6-311++G** / 6-31G ^a	0.13	0.12	0.10	-	-	-	-	-
	6-311G** / 6-31G*	0.12	0.09	0.23	0.18	0.12	0.05	0.01	0.01
	6-311G** / 6-31G	0.20	0.10	0.11	0.11	0.09	0.03	0.00	0.01
F9	6-311++G** / 6-31G ^a	0.20	0.10	0.05	-	-	-	-	-
	6-311G** / 6-31G*	0.08	0.11	0.20	0.25	0.13	0.05	0.03	0.01
	6-311G** / 6-31G	0.19	0.09	0.16	0.22	0.09	0.02	0.01	0.00
Carbon
2AP	6-311++G** / 6-31G ^a	0.29	0.21	0.15	-	-	-	-	-
	6-311G** / 6-31G*	0.34	0.25	0.17	0.19	0.12	0.05	0.02	0.01
	6-311G** / 6-31G	0.42	0.30	0.12	0.15	0.12	0.04	0.01	0.01
F9	6-311++G** / 6-31G ^a	0.23	0.14	0.06	-	-	-	-	-
	6-311G** / 6-31G*	0.25	0.19	0.16	0.25	0.13	0.05	0.03	0.01
	6-311G** / 6-31G	0.34	0.23	0.13	0.22	0.09	0.02	0.01	0.01
Nitrogen
2AP	6-311++G** / 6-31G ^a	1.06	0.71	0.16	-	-	-	-	-
	6-311G** / 6-31G*	1.08	0.92	0.51	0.12	0.13	0.07	0.07	0.03
	6-311G** / 6-31G	1.31	0.99	0.33	0.28	0.31	0.06	0.05	0.02
F9	6-311++G** / 6-31G ^a	−0.14	−0.07	0.09	-	-	-	-	-
	6-311G** / 6-31G*	0.43	0.44	0.25	0.45	0.08	-0.05	0.03	0.02
	6-311G** / 6-31G	0.76	0.47	−0.09	0.34	0.09	0.03	0.00	0.01
Oxygen
2AP	6-311++G** / 6-31G ^a	1.66	0.82	0.28	-	-	-	-	-
	6-311G** / 6-31G*	4.85	2.89	0.88	0.16	0.12	0.07	0.06	0.02
	6-311G** / 6-31G	5.72	3.77	1.40	0.53	0.38	0.13	0.07	0.01
F9	6-311++G** / 6-31G ^a	2.17	0.81	0.29	-	-	-	-	-
	6-311G** / 6-31G*	4.12	2.44	1.05	0.31	0.24	0.08	0.03	0.01
	6-311G** / 6-31G	4.72	2.96	1.29	0.37	0.17	0.09	0.03	0.01
Fluorine
F9	6-311++G** / 6-31G ^a	0.48	0.27	0.22	-	-	-	-	-
	6-311G** / 6-31G*	2.88	2.95	0.83	0.11	0.17	0.05	0.04	0.02
	6-311G** / 6-31G	2.96	3.07	0.71	0.21	0.17	0.04	0.05	0.01
Phosphorous
2AP	6-311++G** / 6-31G ^a	0.35	0.58	0.13	-	-	-	-	-
	6-311G** / 6-31G*	0.60	0.52	0.47	0.23	0.15	0.03	0.01	0.00
	6-311G** / 6-31G	0.46	0.41	0.27	0.19	0.11	0.01	0.01	0.00
F9	6-311++G** / 6-31G ^a	0.86	0.98	0.34	-	-	-	-	-
	6-311G** / 6-31G*	0.48	0.28	0.23	0.24	0.11	0.03	0.04	0.01
	6-311G** / 6-31G	0.66	0.44	0.27	0.20	0.11	0.04	0.02	0.00
Sulfur
F9	6-311++G** / 6-31G ^a	0.05	0.36	0.12	-	-	-	-	-
	6-311G** / 6-31G*	0.10	0.18	0.15	0.11	0.01	0.01	0.05	0.01
	6-311G** / 6-31G	0.13	0.08	0.08	0.15	0.03	0.02	0.01	0.01

Relative to 6-311++G** / 6-31G calculation with 4 Å large-basis cutoff.