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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
11Ar I7440-37-1Argon1 L.J. Site [Vrabec, 2001] Rigid
1432Ar II7440-37-1Argon1 L.J. Site [Vrabec, 2006] Rigid
23Br2 I7726-95-6Bromine2 L.J. Sites1 Quadrupole [Vrabec, 2001] Rigid
1524Br2 II7726-95-6Bromine2 L.J. Sites [Stöbener, 2016] Rigid
1515Br2 III7726-95-6Bromine2 L.J. Sites1 Quadrupole [Stöbener, 2016] Rigid
126Cl2 I7782-50-5Chlorine2 L.J. Sites1 Quadrupole [Vrabec, 2001] Rigid
1647Cl2 II7782-50-5Chlorine2 L.J. Sites [Stöbener, 2016] Rigid
1638Cl2 III7782-50-5Chlorine2 L.J. Sites1 Quadrupole [Stöbener, 2016] Rigid
149F2 I7782-41-4Fluorine2 L.J. Sites1 Quadrupole [Vrabec, 2001] Rigid
16610F2 II7782-41-4Fluorine2 L.J. Sites [Stöbener, 2016] Rigid
16511F2 III7782-41-4Fluorine2 L.J. Sites1 Quadrupole [Stöbener, 2016] Rigid
10812HCl7647-01-0Hydrochloric acid1 L.J. Site2 Charges [Huang, 2011] RigidChloraneMuriatic acidHydronium chloride
17913H2 1333-74-0Hydrogen1 L.J. Site [Köster, 2018] Rigid
18014H2O7732-18-5Water1 L.J. Site3 Charges [Huang, 2012] Rigid
11815H4N2302-01-2Hydrazine2 L.J. Sites6 Charges [Elts, 2012] RigidDiamineDiazaneTetrahydridodinitrogen (N—N)
1516I27553-56-2Iodine2 L.J. Sites1 Quadrupole [Vrabec, 2001] Rigid
1617Kr I7439-90-9Krypton1 L.J. Site [Vrabec, 2001] Rigid
14518Kr II7439-90-9Krypton1 L.J. Site [Vrabec, 2006] Rigid
9919NH3 I7664-41-7Ammonia1 L.J. Site4 Charges [Eckl, 2008 B] RigidTrihydridonitrogenNitrogen trihydrideAzane
8220N2 I7727-37-9Nitrogen2 L.J. Sites1 Quadrupole [Vrabec, 2001] Rigid
16821N2 II7727-37-9Nitrogen2 L.J. Sites [Stöbener, 2016] Rigid
16722N2 III7727-37-9Nitrogen2 L.J. Sites1 Quadrupole [Stöbener, 2016] Rigid
17123N2O I 10024-97-2Nitrous oxide2 L.J. Sites1 Quadrupole [Kohns, 2017] RigidDinitrogen monoxideLaughing gasHyponitrous oxide
17224N2O II10024-97-2Nitrous oxide3 L.J. Sites1 Quadrupole [Kohns, 2017] RigidDinitrogen monoxideLaughing gasHyponitrous oxide
1725Ne7440-01-9Neon1 L.J. Site [Vrabec, 2001] Rigid
8326O2 I7782-44-7Oxygen2 L.J. Sites1 Quadrupole [Vrabec, 2001] Rigid
17027O2 II7782-44-7Oxygen2 L.J. Sites [Stöbener, 2016] Rigid
16928O2 III7782-44-7Oxygen2 L.J. Sites1 Quadrupole [Stöbener, 2016] Rigid
1829SF62551-62-4Sulfur hexafluoride2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidHexafluorosulfaneElagasEsaflon
10030SO27446-09-5Sulfur dioxide3 L.J. Sites1 Dipole1 Quadrupole [Eckl, 2008 C] RigidSulfurous anhydrideSulfur(IV) oxide
1931Xe I7440-63-3Xenon1 L.J. Site [Vrabec, 2001] Rigid
14632Xe II7440-63-3Xenon1 L.J. Site [Vrabec, 2006] Rigid
3733CBrClF2353-59-3Bromochlorodifluoromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidHalon1211BCFFreon12B1
3634CBrCl375-62-7Bromotrichloromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidCarbon bromotrichlorideMonobromotrichloromethaneTrichlorobromomethane
6535CBrF3 (R13B1)75-63-8Bromotrifluoromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidBTMHalon1301Freon13BI
3536CBr2F275-61-6Dibromodifluoromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidHalon1202DifluorodibromomethaneFluorocarbon12-B2
12437CClN506-77-4Cyanogen chloride3 L.J. Sites1 Dipole1 Quadrupole [Miroshnichenko, 2013] RigidCarbononitridic chlorideChlorocyanideChloroformonitrile
10738CCl2O75-44-5Phosgene4 L.J. Sites1 Dipole1 Quadrupole [Huang, 2011] RigidCarbonyl dichlorideDichloroformaldehydeCarbonyl chloride
839CCl4 I56-23-5Carbon tetrachloride2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidTetrachloromethaneHalon104Freon10
14240CCl4 II56-23-5Carbon tetrachloride5 L.J. Sites5 Charges [Guevara-Carrión, 2016] RigidTetrachloromethaneHalon104Freon10
5241CFCl3 (R11)75-69-4Trichloromonofluoromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidFluorochloroformFreon11R11
5842CF2Cl2 (R12)75-71-8Dichlorodifluoromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidHalon122Freon12Difluorodichloromethane
6243CF3Cl (R13)75-72-9Chlorotrifluoromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidTrifluoromethyl chlorideFreon13CFC13
944CF475-73-0Tetrafluoromethane2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidCarbon tetrafluorideHalon14R14
4845CHBr375-25-2Bromoform2 L.J. Sites1 Dipole [Stoll, 2003] RigidTribromomethaneMethenyl tribromideMethenyl tribromide
4946CHCl2F75-43-4Dichlorofluoromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidHalon112Freon21R21
5047CHCl367-66-3Chloroform2 L.J. Sites1 Dipole [Stoll, 2003] RigidTrichloromethaneFreon20R20
7048CHF2Cl (R22)75-45-6Difluorochloromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidFreon12Halon122R12
7149CHF3 (R23)75-46-7Fluoroform2 L.J. Sites1 Dipole [Stoll, 2003] RigidTrifluoromethaneFreon23R23
9850CHN74-90-8Hydrogen cyanide2 L.J. Sites1 Dipole1 Quadrupole [Eckl, 2008 C] RigidHydridonitridocarbonFormonitrileMethanenitrile
4251CH2BrCl74-97-5Bromochloromethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidHalon1011Methyl chlorobromideChlorobromomethane
4052CH2Br2 I74-95-3Dibromomethane1 L.J. Site1 Dipole [Stoll, 2003] RigidMethyl dibromideMethylene bromideR30B2
4153CH2Br2 II74-95-3Dibromomethane2 L.J. Sites1 Quadrupole [Stoll, 2003] RigidMethyl dibromideMethylene bromideR30B2
4354CH2Cl275-09-2Methylene chloride1 L.J. Site1 Dipole [Stoll, 2003] RigidDichloromethaneFreon30R30
7255CH2F2 (R32)75-10-5Difluoromethane1 L.J. Site1 Dipole [Stoll, 2003] RigidMethylene difluorideFreon32R32
4456CH2I275-11-6Methylene iodide1 L.J. Site1 Dipole [Stoll, 2003] RigidDiiodomethaneMethylene diiodideDijodmethan
9457CH2O50-00-0Formaldehyde2 L.J. Sites1 Dipole [Eckl, 2008 C] RigidMethanalMethyl aldehydeMethylene glycol
8558CH2O264-18-6Formic acid3 L.J. Sites4 Charges [Schnabel, 2007 B] RigidMethanoic acidHydrogen carboxylic acidMetacarbonoic acid
4559CH3Br74-83-9Methyl bromide2 L.J. Sites1 Dipole [Stoll, 2003] RigidBromomethaneMethyl bromideHalon1001
4660CH3Cl74-87-3Methyl chloride2 L.J. Sites1 Dipole [Stoll, 2003] RigidChloromethaneMethyl chlorideR40
7361CH3F (R41)593-53-3Methyl fluoride2 L.J. Sites1 Dipole [Stoll, 2003] RigidFluoromethaneFreon41R41
4762CH3I74-88-4Methyl iodide2 L.J. Sites1 Dipole [Stoll, 2003] RigidIodomethaneHalon10001Methyl iodine
9563CH3NO275-52-5Nitromethane4 L.J. Sites1 Dipole1 Quadrupole [Eckl, 2008 C] RigidNitrocarbol
1064CH4 I74-82-8Methane1 L.J. Site [Vrabec, 2001] RigidCarbon tetrahydrideHydrogen carbideMarsh gas
14465CH4 II74-82-8Methane1 L.J. Site [Vrabec, 2006] RigidCarbon tetrahydrideHydrogen carbideMarsh gas
8666CH4O67-56-1Methyl alcohol2 L.J. Sites3 Charges [Schnabel, 2007 A] RigidMethanolMethyl hydroxideMethyl hydrate
9767CH5N74-89-5Methylamine2 L.J. Sites4 Charges [Schnabel, 2008] RigidMethanamineAminomethaneMonomethylamine
11768CH6N260-34-4Monomethylhydrazine3 L.J. Sites3 Charges [Elts, 2012] RigidMethylhydrazineMMH
5169CO I630-08-0Carbon monoxide2 L.J. Sites1 Dipole [Stoll, 2003] RigidCarbonous oxideCarbonylFlue gas
8070CO II630-08-0Carbon monoxide2 L.J. Sites1 Quadrupole [Stoll, 2003] RigidCarbonous oxideCarbonylFlue gas
8171CO2 I124-38-9Carbon dioxide2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidCarbonic oxideCarbon oxideCarbonic anhydride
10272CO2 II124-38-9Carbon dioxide3 L.J. Sites1 Quadrupole [Merker, 2010] RigidCarbonic oxideCarbon oxideCarbonic anhydride
1373CS275-15-0Carbon disulfide2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidMethanedithioneCarbon bisulfideCarbon sulfide
3974C2BrF3598-73-2Bromotrifluoroethylene2 L.J. Sites1 Dipole [Stoll, 2003] RigidTrifluorovinylbromide
2075C2Br2F4124-73-21,2-Dibromotetrafluoroethane2 L.J. Sites1 Quadrupole [Stoll, 2003] RigidDibromotetrafluoroethaneR114B2Halon2402
2176C2ClF379-38-9Chlorotrifluoroethene2 L.J. Sites1 Dipole [Stoll, 2003] Rigid1-Chloro-1,2,2-trifluoroetheneChlorotrifluoroethyleneR1113
5777C2ClF5 (R115)76-15-3Pentafluoroethyl chloride2 L.J. Sites1 Quadrupole [Stoll, 2003] RigidChloropentafluoroethanePerfluoroethyl chlorideFreon 115
5678C2Cl2F4 (R114)76-14-21,2-Dichloro-1,1,2,2-tetrafluoro-ethane2 L.J. Sites1 Quadrupole [Stoll, 2003] RigidcryofluoraneFreon114Halon242
5579C2Cl3F3 (R113)76-13-11,1,2-Trichloro-1,2,2-trifluoro-ethane2 L.J. Sites1 Quadrupole [Stoll, 2003] RigidFreon113CFC113FreonTF
7480C2Cl4 I127-18-4Tetrachloroethylene2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidTetrachloroethenePerchloroethylenePCE
15381C2Cl4 II127-18-4Tetrachloroethylene2 L.J. Sites1 Quadrupole [Stöbener, 2016] RigidTetrachloroethenePerchloroethylenePCE
15482C2Cl4 III127-18-4Tetrachloroethylene2 L.J. Sites1 Quadrupole [Stöbener, 2016] RigidTetrachloroethenePerchloroethylenePCE
5483C2Cl4F2 (R112a)76-11-91,1,1,2-Tetrachloro-2,2-difluoroethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidFreonBUHalocarbon112aCFC112a
7584C2F4 I116-14-3Tetrafluoroethylene2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidtetrafluoroetheneperfluoroethyleneTFE
15585C2F4 II116-14-3Tetrafluoroethylene2 L.J. Sites1 Quadrupole [Stöbener, 2016] RigidtetrafluoroetheneperfluoroethyleneTFE
15686C2F4 III116-14-3Tetrafluoroethylene2 L.J. Sites1 Quadrupole [Stöbener, 2016] RigidtetrafluoroetheneperfluoroethyleneTFE
7687C2F676-16-4Perfluoroethane2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidHexafluoroethaneHalon2600R116
3888C2HBrClF3151-67-7Halothane2 L.J. Sites1 Dipole [Stoll, 2003] RigidFreon123B1NarcotannHalothane
5989C2HClF3 (R123)306-83-22,2-Dichloro-1,1,1-trifluoro-ethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidDichlorotrifluoromethylmethaneFreon123Dichlorotrifluoroethane
5390C2HClF2 (R1122)359-10-42-Chloro-1,1-difluoroethylene2 L.J. Sites1 Dipole [Stoll, 2003] RigidDifluoromonochlorethaneFreon1122FC1122
6091C2HClF4 (R124)2837-89-02-Chloro-1,1,1,2-tetrafluoro-ethane2 L.J. Sites1 Dipole [Stoll, 2003] Rigid
3492C2HCl379-01-6Trichloroethylene2 L.J. Sites1 Quadrupole [Stoll, 2003] RigidAcetylene TrichlorideTrethyleneTCE
6193C2HF5 (R125)354-33-6Pentafluoroethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidFreon1251,1,1,2,2-PentafluoroethaneFC125
394C2H2 I74-86-2Acetylene2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidEthyneEthineNarcylen
15795C2H2 II74-86-2Acetylene2 L.J. Sites1 Quadrupole [Stöbener, 2016] RigidEthyneEthineNarcylen
15896C2H2 III74-86-2Acetylene2 L.J. Sites1 Quadrupole [Stöbener, 2016] RigidEthyneEthineNarcylen
2297C2H2Cl3F27154-33-2Trichlorofluoroethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidHydrochlorofluorocarbon-131HCFC-131Fluorotrichloroethane
7798C2H2Cl4 I630-20-61,1,1,2-Tetrachloroethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidR130a
2399C2H2Cl4 II630-20-61,1,1,2-Tetrachloroethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidR130a
24100C2H2F275-38-71,1-Difluoroethene2 L.J. Sites1 Dipole [Stoll, 2003] RigidVinylidene difluorideFreon1132AR1132a
63101C2H2F4 (R134)359-35-31,1,2,2-Tetrafluoroethane2 L.J. Sites1 Quadrupole [Stoll, 2003] RigidDihydroperfluoroethaneFreon1341,1,2,2-tetrafluoro-Ethane
64102C2H2F4 (R134a)811-97-2Norflurane2 L.J. Sites1 Dipole [Stoll, 2003] Rigid1,1,1,2-TetrafluoroethaneForane134aR134a
25103C2H3Cl75-01-4Vinyl chloride2 L.J. Sites1 Dipole [Stoll, 2003] RigidChloroetheneChloroethyleneR1140
67104C2H3ClF3 (R142b)75-68-31-Chloro-1,1-difluoro-ethane2 L.J. Sites1 Dipole [Stoll, 2003] Rigid1-Chloro-1,1-difluoroethaneChlorodifluoroethaneFreon142b
27105C2H3Cl379-00-51,1,2-Trichloroethane2 L.J. Sites1 Dipole [Stoll, 2003] Rigidvinyl trichloridebeta-trichloroethane1,1,2-TCA
26106C2H3Cl371-55-6Methylchloroform2 L.J. Sites1 Dipole [Stoll, 2003] Rigid1,1,1-trichloroethane1,1,1-TCAR140a
66107C2H3Cl2F (R141b)1717-00-61,1-Dichloro-1-fluoroethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidDichlorofluoroethaneHCFC141b
28108C2H3F75-02-5Vinyl fluoride2 L.J. Sites1 Dipole [Stoll, 2003] RigidFluoroetheneFluoroethyleneR1141
68109C2H3F3 (R143a)420-46-21,1,1-Trifluoro-ethane2 L.J. Sites1 Dipole [Stoll, 2003] Rigid1,1,1-TrifluoroethaneMethylfluoroformHFC143a
88110C2H3N I75-05-8Acetonitrile3 L.J. Sites1 Dipole1 Quadrupole [Eckl, 2008 C] RigidEthanenitrileMethanecarbonitrileMethyl cyanide
121111C2H3N II75-05-8Acetonitrile3 L.J. Sites1 Dipole [Deublein, 2013] RigidEthanenitrileMethanecarbonitrileMethyl cyanide
122112C2H3N III75-05-8Acetonitrile3 L.J. Sites1 Dipole [Deublein, 2013] RigidEthanenitrileMethanecarbonitrileMethyl cyanide
4113C2H4 I74-85-1Ethylene2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidEtheneAceteneBicarburretted hydrogen
159114C2H4 II 74-85-1Ethylene2 L.J. Sites1 Quadrupole [Stöbener, 2016] RigidEtheneAceteneBicarburretted hydrogen
160115C2H4 III74-85-1Ethylene2 L.J. Sites1 Quadrupole [Stöbener, 2016] RigidEtheneAceteneBicarburretted hydrogen
29116C2H4Br2106-93-4Ethylene dibromide2 L.J. Sites1 Quadrupole [Stoll, 2003] Rigid1,2-DibromoethaneEthylene bromideGlycol bromide
30117C2H4Br3557-91-51,1-Dibromoethane2 L.J. Sites1 Dipole [Stoll, 2003] Rigid
31118C2H4Cl275-34-31,1-Dichloroethane2 L.J. Sites1 Dipole [Stoll, 2003] Rigidethylidene chlorideCFC150a1,1-DCA
69119C2H4F2 (R152a)75-37-61,1-Difluoro-ethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidEthylidene difluoride1,1-DifluoroethaneFreon152a
89120C2H4O75-21-8Ethylene oxide3 L.J. Sites1 Dipole [Eckl, 2008 A] Rigidoxirane 1,2-Epoxy ethaneoxacyclopropane
32121C2H5Br74-96-4Ethyl bromide2 L.J. Sites1 Dipole [Stoll, 2003] RigidBromoethaneMonobromoethane
33122C2H5F353-36-6Fluoroethane2 L.J. Sites1 Dipole [Stoll, 2003] RigidEthyl fluorideMonofluoroethaneR161
5123C2H6 I74-84-0Ethane2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidDicarbane
78124C2H6 II74-84-0Ethane2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidDicarbane
162125C2H6 III74-84-0Ethane2 L.J. Sites [Stöbener, 2016] RigidDicarbane
161126C2H6 IV74-84-0Ethane2 L.J. Sites1 Quadrupole [Stöbener, 2016] RigidDicarbane
96127C2H6O115-10-6Dimethyl ether3 L.J. Sites1 Dipole [Eckl, 2008 C] RigidMethoxymethaneDimethyl oxideMether
84128C2H6O64-17-5Ethanol3 L.J. Sites3 Charges [Schnabel, 2005] Rigidethyl hydroxidehydroxyethanemethylcarbinol
111129C2H6O2107-21-1Ethylene glycol4 L.J. Sites6 Charges [Huang, 2012] RigidEthane-1,2-diolEthylene alcoholMonoethylene glycol
90130C2H6S75-18-3Dimethyl sulfide3 L.J. Sites1 Dipole2 Quadrupoles [Eckl, 2008 C] RigidMethylsulfanylmethaneMethylthiomethane
148131C2H7N124-40-3Dimethylamin3 L.J. Sites4 Charges [Schnabel, 2008] RigidN-Methylmethanamine
112132C2H8N257-14-71,1-Dimethylhydrazine4 L.J. Sites3 Charges [Elts, 2012] RigidDimazine
123133C2N2460-19-5Cyanogen4 L.J. Sites1 Quadrupole [Miroshnichenko, 2013] RigidOxalonitrileEthanedinitrileOxalyl cyanide
87134C3HF7 (R227ea)431-89-01,1,1,2,3,3,3-Heptafluoro-propane10 L.J. Sites1 Dipole1 Quadrupole [Eckl, 2007] Rigid
6135C3H4463-49-0Propadiene2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidPropa-1,2-dieneAllene
79136C3H474-99-7Propyne2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidMethylacetyleneMethyl acetyleneAllylene
7137C3H6115-07-1Propylene2 L.J. Sites1 Quadrupole [Vrabec, 2001] RigidPropeneMethylethyleneR1270
134138C3H675-19-4Cyclopropane3 L.J. Sites [Muñoz-Muñoz, 2015] Rigid
147139C3H6O67-64-1Acetone4 L.J. Sites1 Dipole1 Quadrupole [Windmann, 2013] RigidPropan-2-oneDimethyl carbonylDimethyl formaldehyde
176140C3H8O67-63-0Isopropyl alcohol4 L.J. Sites3 Charges [Muñoz-Muñoz, 2018] RigidIPAPropan-2-ol2-Propanol
113141C4F10355-25-9Perfluorobutane14 L.J. Sites14 Charges [Köster, 2012] RigidDecafluorobutaneDFBR610
92142C4H4S110-02-1Thiophene5 L.J. Sites1 Dipole1 Quadrupole [Eckl, 2008 C] RigidThiofuranThiacyclopentadieneThiole
135143C4H8287-23-0Cyclobutane4 L.J. Sites [Muñoz-Muñoz, 2015] RigidTetramethylene
91144C4H1075-28-5Isobutane4 L.J. Sites1 Dipole1 Quadrupole [Eckl, 2008 C] Rigid2-methylpropane
136145C5H10 I287-92-3Cyclopentane5 L.J. Sites [Muñoz-Muñoz, 2015] Rigidpentamethylene
137146C5H10 II287-92-3Cyclopentane5 L.J. Sites [Muñoz-Muñoz, 2015] Rigidpentamethylene
103147C6H4Cl295-50-1ortho-Dichlorobenzene8 L.J. Sites1 Dipole4 Quadrupoles [Huang, 2011] Rigid1,2-Dichlorobenzeneo-Dichlorobenzeneo-Dichlorobenzol
104148C6H5Cl108-90-7Chlorobenzene7 L.J. Sites1 Dipole5 Quadrupoles [Huang, 2011] RigidPhenyl chlorideChlorobenzolmonochlorobenzene
105149C6H6 I71-43-2Benzene6 L.J. Sites6 Quadrupoles [Huang, 2011] RigidBenzol Annulene
140150C6H6 II71-43-2Benzene6 L.J. Sites6 Quadrupoles [Guevara-Carrión, 2016] RigidBenzol Annulene
175151C6H6O108-95-2Phenol7 L.J. Sites3 Charges [Muñoz-Muñoz, 2017] RigidBenzenolPhenylic acidHydroxybenzene
173152C6H7N62-53-3Aniline7 L.J. Sites4 Charges [Muñoz-Muñoz, 2017] RigidBenzenaminePhenylamineAminobenzene
114153C6H10O108-94-1Cyclohexanone7 L.J. Sites1 Dipole [Merker, 2012] Rigidpimelic ketonehexanonHydrol-O
93154C6H12 I110-82-7Cyclohexane6 L.J. Sites1 Quadrupole [Eckl, 2008 C] RigidHexanaphthene
115155C6H12 II110-82-7Cyclohexane6 L.J. Sites [Merker, 2012] RigidHexanaphthene
139156C6H12 III110-82-7Cyclohexane6 L.J. Sites [Muñoz-Muñoz, 2015] RigidHexanaphthene
138157C6H12 IV110-82-7Cyclohexane6 L.J. Sites [Muñoz-Muñoz, 2015] RigidHexanaphthene
101158C6H12O108-93-0Cyclohexanol7 L.J. Sites3 Charges [Merker, 2009] RigidhydrophenolHydralinhydroxycyclohexane
174159C6H13N108-91-8Cyclohexylamine7 L.J. Sites4 Charges [Muñoz-Muñoz, 2017] RigidAminocyclohexaneHexahydrobenzenamine
178160C6H18OSi2107-46-0Hexamethyldisiloxane9 L.J. Sites3 Charges [Thol, 2016 B] RigidBis(trimethylsilyl) etherBis(trimethylsilyl) oxide
106161C7H8 I108-88-3Toluene7 L.J. Sites1 Dipole5 Quadrupoles [Huang, 2011] RigidMethyl benzeneAnisenPhenyl methane
141162C7H8 II108-88-3Toluene7 L.J. Sites6 Quadrupoles [Guevara-Carrión, 2016] RigidMethyl benzeneAnisenPhenyl methane
177163C8H24O4Si4556-67-2Octamethylcyclotetrasiloxane16 L.J. Sites8 Charges [Thol, 2016 A] RigidOMCTSD4