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MST ID Substance CAS-No Name Lennard-Jones Charge Dipole Quadrupole References Type Retained name 1 Retained name 2 Retained name 3
MST ID Substance CAS-No Name Lennard-Jones Charge Dipole Quadrupole References Type Retained name 1 Retained name 2 Retained name 3
1091Ba 2+22541-12-4Barium ion (2+)1 L.J. Site1 Charge [Deublein, 2012 A] Rigid
1102Be 2+22537-20-8Beryllium ion (2+)1 L.J. Site1 Charge [Deublein, 2012 A] Rigid
1253Br 1-24959-67-9Bromine ion (1-)1 L.J. Site1 Charge [Reiser, 2014] Rigid
1164Ca 2+17787-72-3Calcium ion (2+)1 L.J. Site1 Charge [Deublein, 2012 A] Rigid
1265Cl 1-16887-00-6Chlorine ion (1-)1 L.J. Site1 Charge [Reiser, 2014] Rigid
1276Cs 1+18459-37-5Cesium ion (1+)1 L.J. Site1 Charge [Reiser, 2014] Rigid
1287F 1-16984-48-8Fluorine ion (1-)1 L.J. Site1 Charge [Reiser, 2014] Rigid
1298I 1-20461-54-5Iodide ion (1-)1 L.J. Site1 Charge [Reiser, 2014] Rigid
1309K 1+24203-36-9Potassium ion (1+)1 L.J. Site1 Charge [Reiser, 2014] Rigid
13110Li 1+17341-24-1Lithium ion (1+)1 L.J. Site1 Charge [Reiser, 2014] Rigid
11911Mg 2+22537-22-0Magnesium ion (2+)1 L.J. Site1 Charge [Deublein, 2012 A] Rigid
13212Na 1+17341-25-2Sodium ion (1+)1 L.J. Site1 Charge [Reiser, 2014] Rigid
13313Rb 1+22537-38-8Rubidium ion (1+)1 L.J. Site1 Charge [Reiser, 2014] Rigid
12014Sr 2+22537-39-9Strontium ion (2+)1 L.J. Site1 Charge [Deublein, 2012 A] Rigid