. Author manuscript; available in PMC: 2014 Apr 9.

Published in final edited form as: J Chem Theory Comput. 2013 Mar 4;9(4):10.1021/ct400050d. doi: 10.1021/ct400050d

Table 4.

Intermolecular distances (Å) between the center of mass of monomers for geometries optimized with various methods. Errors (MUE and MAE) are calculated by setting the CCSD(T) values as reference.

		Nature	CCSD(T)³⁶	M06-2X	RI-MP2	XYGJ-OS
ammonia	- ammonia	H	3.209	3.188	3.171	3.206
formic acid	- formic acid	H	3.718	3.533	3.678	3.727
water	- water	H	4.422	4.421	4.340	4.421
ethene	- ethene	D	2.993	2.969	2.971	2.995
methane	- methane	D	3.718	3.502	3.654	3.718
ethene	- ethyne	O	2.909	2.908	2.929	2.898

MUE				−0.075	−0.037	−0.000
MAE				0.075	0.044	0.004