. Author manuscript; available in PMC: 2018 May 2.

Published in final edited form as: J Chem Theory Comput. 2017 Sep 1;13(9):4492–4503. doi: 10.1021/acs.jctc.7b00521

Table 7.

ML/GA generated van der Waals parameters.

vdW parameters		Amoeba09	MP2/6-31G(d,p)		MP2/jul-cc-pVDZ		MP2/jul-cc-pVTZ		CCSD(T)^*
Atom Type		Amoeba09	δ = 0	δ ≠ 0	δ = 0	δ ≠ 0	δ = 0	δ ≠ 0	δ = 0
O	ε_min	3.4050	3.7132	3.4745	3.6377	3.4687	3.5617	3.4372	3.6165
O	R_min	0.1100	0.1274	0.1484	0.1505	0.1483	0.2037	0.1484	0.1026
H_O	ε_min	2.6550	3.1559	2.1463	2.4495	2.3580	2.9640	2.2861	2.0481
	R_min	0.0135	0.0026	0.0100	0.0045	0.0100	0.0026	0.0103	0.0100
	λ	0.910	0.9131	0.9049	0.9198	0.9001	0.9399	0.9014	0.9090
C	ε_min	3.7600	2.8536	3.9092	3.1137	3.8046	3.4887	3.8005	3.8744
C	R_min	0.1010	0.2803	0.1018	0.1373	0.1185	0.1920	0.1198	0.1051
H_C	ε_min	2.8700	3.8178	2.9984	3.3133	2.9583	3.3784	2.7496	2.0066
	R_min	0.0240	0.0048	0.0200	0.0118	0.0215	0.0068	0.0212	0.0203
	λ	0.910	0.9120	0.9333	0.9077	0.9085	0.9312	0.9490	0.9357

ε_min is the minimum energy depth; R_min is the minimum energy distance; λ is the hydrogen reduction factor

Parameters optimized only from QM data on methanol dimer