The {effective|efficient|successful|powerful|productive|helpful} fragment {potential|possible|prospective} (EFP) {is a|is really a|is actually a|can be a|is often a|is usually a} polarizable force field whose physically-motivated functional {form|type|kind} is parameterized in an automated way from ab initiocalculations, and whose dispersion {potential|possible|prospective} has been {suggested|recommended} as a correction for Hartree-Fock or density functional theory calculations. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, the parameter-free dispersion damping potentials {that are|which are|which can be|which might be|that happen to be} {currently|presently|at present|at the moment} {used|utilized|employed|utilised|applied|made use of} in EFP {do not|don’t|usually do not} {follow|adhere to|stick to|comply with} from a rigorous derivation and {do not|don’t|usually do not} satisfy {simple|easy|straightforward|basic|uncomplicated|very simple} limits for the dispersion {energy|power}.We introduce {several|a number of|numerous|many|various|quite a few} new damping expressions that {correct|right|appropriate} these deficiencies, then evaluate their {performance|overall performance|efficiency|functionality} alongside {existing|current} damping functions {using|utilizing|making use of|employing|working with|applying} {a new|a brand new} database of ionic liquid constituents. This {data|information} set, which we {call|contact|get in touch with} IL195x8, consists of complete-basis coupled-cluster interaction energies for 195 ion pairs at {each|every|each and every|every single} of {8|eight} {different|various|distinct|diverse|unique|distinctive} intermolecular separations. {Ultimately|In the end|Eventually}, we {recommend|suggest|advise|advocate|propose} {a new|a brand new} parameter-free dispersion damping function as a replacement for the {one|1|a single|one particular} {that is|that’s|which is|that is certainly|that is definitely|that may be} {currently|presently|at present|at the moment} {used|utilized|employed|utilised|applied|made use of} in EFP. 199003-22-0 Price Methyl 5-bromo-1H-indole-4-carboxylate Formula PMID:23290930
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