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. Author manuscript; available in PMC: 2021 Apr 14.

Published in final edited form as: J Chem Theory Comput. 2020 Mar 6;16(4):2635–2646. doi: 10.1021/acs.jctc.9b01016

Table 3:

Dispersion parameters for atom types in COSMO-SAC-dsp as implemented by Hsieh et al.²⁴

Atom type i	(ϵ_Atom,i/k_B) / K	Note
C (sp³)	115.7023	bonded to four others
C (sp²)	117.4650	bonded to three others
C (sp)	66.0691	bonded to two others
N (sp³)	15.4901	bonded to three others
N (sp²)	84.6268	bonded to two others
N (sp)	109.6621	bonded to one other
–O–	95.6184	bonded to two others
=O	−11.0549	double-bonded O
F	52.9318	bonded to one other
Cl	104.2534	bonded to one other
H (water)	58.3301	H in water
H (OH)	19.3477	H-O bond (not water)
H (NH)	141.1709	H bonded to N
H (other)	0
other	invalid