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Optmization of L-J Potentials for CCS calculations in any gas

January 31, 2018 Comments Off on Optmization of L-J Potentials for CCS calculations in any gas Like

Can we optimize the L-J potentials in any gas?

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Copyright Carlos Larriba


#Formula	Cpd	Mass	KEGG	CAS	Polarity	Ion Species	CCS	Z	Gas	CCS Standard	Notes	Temperature	Charge
C14H10	Anthracene			120-12-7	positive	(M*)	138.7118	1	N2			270	1
C14H10	Anthracene			120-12-7	positive	(M*)	138.2554	1	N2			272	1
C14H10	Anthracene			120-12-7	positive	(M*)	137.9973	1	N2			273.15	1
C14H10	Anthracene			120-12-7	positive	(M*)	137.8124	1	N2			274	1
C14H10	Anthracene			120-12-7	positive	(M*)	137.3508	1	N2			276	1
C14H10	Anthracene			120-12-7	positive	(M*)	136.9433	1	N2			278	1
C14H10	Anthracene			120-12-7	positive	(M*)	136.4851	1	N2			280	1
C14H10	Anthracene			120-12-7	positive	(M*)	136.0116	1	N2			282	1
C14H10	Anthracene			120-12-7	positive	(M*)	135.6423	1	N2			284	1
C14H10	Anthracene			120-12-7	positive	(M*)	135.1745	1	N2			286	1
C14H10	Anthracene			120-12-7	positive	(M*)	134.7452	1	N2			288	1
C14H10	Anthracene			120-12-7	positive	(M*)	134.3577	1	N2			290	1
C14H10	Anthracene			120-12-7	positive	(M*)	133.9938	1	N2			292	1
C14H10	Anthracene			120-12-7	positive	(M*)	133.5734	1	N2			294	1
C14H10	Anthracene			120-12-7	positive	(M*)	133.1836	1	N2			296	1
C14H10	Anthracene			120-12-7	positive	(M*)	132.8005	1	N2			298	1
C14H10	Anthracene			120-12-7	positive	(M*)	132.3731	1	N2			300	1
C14H10	Anthracene			120-12-7	positive	(M*)	132.1181	1	N2			302	1
C14H10	Anthracene			120-12-7	positive	(M*)	131.7174	1	N2			304	1
C14H10	Anthracene			120-12-7	positive	(M*)		1	N2			310.15	1
C14H10	Anthracene			120-12-7	positive	(M*)		1	N2			373.15	1