Time stamp: Thu Mar 11 08:55:57 2021
HoF Errors: < 2 kcal/mol
< 5 kcal/mol
< 10 kcal/mol
< 20 kcal/mol
< 50 kcal/mol.
Geometries: 0: good, 100: bad
Comparison of Structures of 321 Fluorine-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 19.42 kcal/mol, for 54 solids
Average unsigned error in PM6-D3H4 HoF: 67.89 kcal/mol, for 51 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
317 (JSmol) -64.3 -66.0 44.7 44.3 Hydrogen fluoride (HF) (ICSD 1940)
318 (JSmol) -147.2 -168.9 -140.5 44.2 4.3 LiF
319 (JSmol) -110.9 -79.6 -79.9 48.6 66.4 Ammonium fluoride (NH4F)
320 (JSmol) -137.7 -137.1 47.8 14.1 p-Fluorobenzoic acid (PFBZAD01)
321 (JSmol) 0.0 -17.6 -0.1 22.8 59.2 Fluorine (F2) (ICSD 16262) orthorhombic
322 (JSmol) -17.7 -0.1 4.9 55.3 Fluorine (F2) (ICSD 22271)
323 (JSmol) -245.4 -239.7 -219.4 37.6 7.3 Beryllium difluoride (BeF2)
324 (JSmol) -277.3 -272.4 7.0 30.3 Boron trifluoride (BF3) (ICSD 20904)
325 (JSmol) -323.6 -321.9 -312.2 22.0 24.1 Ammonia - boron trifluoride (NH3BF3) (ICSD 94885)
326 (JSmol) -170.7 -165.3 16.1 19.7 (S)-2,2,2-Trifluoro-1-(9-anthryl)ethanol (SOCLIF)
327 (JSmol) -543.4 -562.3 -497.4 36.3 31.1 Lithium tetrafluoroberyllate (Li2BeF4) (ICSD 37163)
328 (JSmol) -421.0 -386.7 19.3 18.1 Ethylenediammonium orthofluoroberyllate (KIPPEE)
329 (JSmol) -172.8 0.0 24.6 70.8 4,4'-Bis(perfluorostyryl)stilbene (QERWUF)
330 (JSmol) -251.8 -244.7 14.0 21.2 Hexafluorobenzene (HFBENZ02)
331 (JSmol) -241.3 -219.5 24.8 24.4 N,N-Dimethylaniline hexafluorobenzene (DMAFBZ01)
332 (JSmol) -787.4 -668.6 34.0 28.7 tris(Guanidinium) pyrofluoroberyllate (SEYHOT)
346 (JSmol) -137.8 -134.5 -125.8 1.1 25.9 NaF
347 (JSmol) -220.0 -186.0 -184.9 54.0 51.8 Sodium hydrogen fluoride (NaHF2) (ICSD 415006)
348 (JSmol) -440.9 -453.0 -477.7 30.1 19.3 Sodium tetrafluoroborate (NaBF4) (ICSD 36067)
369 (JSmol) -268.7 -255.1 -256.1 47.0 43.3 Sellaite (MgF2)
370 (JSmol) -1278.6 -1263.3 20.1 22.5 tris(Hexafluoroacetylacetonato) magnesium 1-dimethylammonium-8-dimethylamino-naphthalene (NAFAMG10)
371 (JSmol) -338.7 -408.1 9.4 30.3 Neighborite (NaMgF3)
384 (JSmol) -361.0 -353.2 -417.3 33.7 71.6 Aluminum trifluoride (AlF3)
385 (JSmol) -808.7 -834.1 -811.9 8.7 26.7 Lithium hexafluoroaluminate (Li3AlF6) (ICSD 34672)
388 (JSmol) -792.8 -788.6 -882.4 11.5 20.1 Cryolite (Na3AlF6)
393 (JSmol) -1812.0 -1802.6 -2033.3 2.5 27.6 Chiolite (Na5Al3F14) (ICSD 26419)
408 (JSmol) -939.8 -912.7 9.6 19.3 18-Crown-6 trans-tetrafluoro-diaqua-silicon dihydrate (YORRIG01)
409 (JSmol) -640.9 -613.9 -581.2 35.1 32.1 Ammonium hexafluorosilicate (2(NH4)SiF6) (ICSD 1120016)
412 (JSmol) -695.4 -679.8 -773.3 14.0 19.4 Sodium hexafluorosilicate (Na2SiF6) (ICSD 16598)
420 (JSmol) -729.1 -865.8 11.6 52.5 Topaz (Al2SiO4F2)
460 (JSmol) -382.8 -386.3 32.5 7.2 Phosphorus pentafluoride (PF5)
461 (JSmol) -563.2 -534.9 25.6 28.0 Lithium hexafluorophosphate (LiPF6) (ICSD 74830)
462 (JSmol) -367.1 -348.5 40.1 12.3 tetrakis(Trifluoromethyl)diphosphane (HIRCEQ)
463 (JSmol) -719.2 -707.4 14.4 19.9 (2)-(N,N'-Diethyl-4,4'-bipyridiniumdibenzena-decaoxacyclo-octacosaphane)-rotaxane bis(hexafluorophosphate) acetone solvate (GITXOX)
464 (JSmol) -742.4 -747.0 14.1 19.0 (2)-(bis(1,5-naphtho)-38-crown-10)-(N,N'-bis-(3-carboxypropyl)-4,4'-bipyridinium)-pseudorotaxane bis(hexafluorophosphate) (LEZZAS)
465 (JSmol) -659.7 -788.6 52.1 39.3 (3)-((1,1'-Dimethyl-4,4'-bipyridinium)-bis(dibenzo-24-crown-8)) pseudorotaxane bis(hexafluorophosphate hydrate (HUMKUW)
470 (JSmol) -551.3 -623.0 52.6 40.8 Sodium hexafluorophosphate (NaPF6) (ICSD 1408764)
477 (JSmol) -587.9 -495.1 25.4 12.0 Wagnerite (Mg2PO4F)
491 (JSmol) -827.0 -879.0 17.5 30.1 catena-(Tri-sodium (mu-2-fluoro)-(methylenediphosphonate)-magnesium monohydrate) (DEKSIV)
498 (JSmol) -474.4 -527.1 29.4 21.6 (1-(tris(dimethylamino)phosphoranylideneammonium)-8-(tris(dimethylamino)phosphoranylideneamino)naphthalene) hexafluorophosphate (SAXLAF)
548 (JSmol) -298.5 -306.6 11.4 26.1 Sulfur hexafluoride (SF6) (ICSD 63332)
555 (JSmol) -1310.1 -1249.0 26.4 23.1 Sulfoborite (Mg3SO4(B(OH)4)2(OH)F)
558 (JSmol) -465.6 -466.6 16.2 26.1 4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)
615 (JSmol) -336.0 -330.9 21.0 17.2 Fluoxetine hydrochloride benzoic acid
639 (JSmol) -684.8 -679.8 22.1 16.9 Fluoxetine hydrochloride fumaric acid
640 (JSmol) -716.3 -712.7 20.8 15.3 Fluoxetine hydrochloride succinic acid
641 (JSmol) -247.9 -239.2 25.9 16.4 Fluoxetine hydrochloride
681 (JSmol) -135.6 -142.1 -188.0 17.7 29.2 KF
682 (JSmol) -221.0 -198.5 -227.8 35.8 21.7 Potassium hydrogen fluoride (KHF2) (ICSD 18094)
690 (JSmol) -573.5 -648.9 28.8 29.1 Potassium hexafluorophosphate (KPF6) (ICSD 1616491)
712 (JSmol) -706.5 -722.8 -851.1 1.0 22.5 Potassium hexafluorosilicate (K2SiF6) (ICSD 73722)
717 (JSmol) -795.0 -844.3 -1072.4 13.2 29.0 Potassium hexafluoroaluminate (K3AlF6) (ICSD 381848)
737 (JSmol) -293.5 -262.0 -212.4 31.0 16.9 Fluorite (CaF2)
768 (JSmol) -2917.6 -2790.6 11.4 19.9 Fluor-tremolite (Ca2Mg5Si8O22F2)
779 (JSmol) -3028.3 -2888.4 8.3 23.5 Apophyllite ((CaO)4 (SiO2)8 (H2O)8 KF)
780 (JSmol) -3028.2 -2888.2 16.9 31.8 Fluorapophyllite (KCa4Si8O20 8(H2O)
782 (JSmol) -1609.3 -1451.4 16.0 15.9 Fluorapatite (Ca5(PO4)3F)
787 (JSmol) -343.3 -408.0 38.7 12.2 Scandium(iii) trifluoride (ScF3)
788 (JSmol) -611.2 -580.8 8.4 6.7 tris(Guanidinium) hexafluoro-scandium(iii) (HEYRUZ)
789 (JSmol) -564.3 -432.1 26.8 42.0 catena-((mu-3-Methylphosphonato)-(mu-2-fluoro)-aqua-scandium) (UDEHOB)
790 (JSmol) -1687.9 -1574.7 19.9 32.3 Nona-aqua-scandium(iii) tris(trifluoromethanesulfonate) (NINMIG)
804 (JSmol) -343.0 -315.6 -436.6 23.8 64.9 Titanium(iii) fluoride (TiF3)
805 (JSmol) -394.2 -407.0 -488.4 40.3 69.6 Titanium(iv) fluoride (TiF4)
806 (JSmol) -588.6 -540.5 20.3 44.1 bis(Guanidinium) hexafluoro-titanium (KOYXOL)
829 (JSmol) -159.2 -126.3 57.5 46.4 Vanadium(ii) difluoride (VF2)
830 (JSmol) -190.1 -189.0 31.3 25.3 catena-((mu-2-4,4'-Bipyridine)-(mu-2-fluoro)-difluoro-vanadium(iii)) (UDISIK)
831 (JSmol) -335.4 -334.0 -296.0 64.9 18.9 Vanadium (iv) tetrafluoride (VF4) (ICSD 65785)
832 (JSmol) -482.4 -457.6 13.2 26.7 Ethylenediammonium pentafluoro-oxo-vanadium (ENDFVO)
833 (JSmol) -425.3 -376.3 69.2 23.5 Vanadium(V) pentafluoride (VF5)
834 (JSmol) -672.6 -802.0 14.9 77.3 Sodium hexafluorovanadate(iii) (Na3VF6) (ICSD 27347)
835 (JSmol) -1008.0 -1008.2 35.7 26.1 bis(Trifluoromethanesulfonate) hexa-aqua-vanadium(ii) (VEPSUE)
856 (JSmol) -211.2 -233.0 28.6 39.0 Pyridinium fluorochromate (NONYUK)
857 (JSmol) -185.9 -219.6 -147.7 63.5 47.2 Chromium(ii) difluoride (CrF2) (ICSD 31827)
858 (JSmol) -277.0 -279.4 -276.6 78.4 35.7 Chromium(iii) trifluoride (CrF3)
859 (JSmol) -217.1 -299.2 25.1 36.6 Guanidinium trans-tetrafluoro-bis(pyridine-N)-chromium(iii) (PUXPUT)
860 (JSmol) 185.4 183.0 16.5 12.7 hexakis(6-Isocyanoazulene-C)-chromium tetrafluoroborate (GUZCOT)
861 (JSmol) -435.9 -441.4 32.1 39.1 o-Phenylene-di-ammonium aqua-pentafluoro-chromium(iii) (YASHOP)
862 (JSmol) -593.6 -616.1 46.3 23.6 Lithium hexafluorochromium(iv) (Li2CrF6)
869 (JSmol) -255.4 -255.4 12.3 11.8 trans-Difluoro-bis(ethylenediamine)-chromium(iii) chloride (BAVGUA10)
870 (JSmol) -411.9 -371.9 15.5 44.9 Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)
901 (JSmol) -207.6 -71.7 53.0 60.9 Manganese(ii) difluoride (MnF2)
902 (JSmol) -545.8 -274.0 31.8 54.2 Tetramethylammonium diaqua-tetrafluoro-manganese(iii) (TMAFMN)
925 (JSmol) -170.0 -133.5 -425.5 46.1 70.9 Iron(ii) difluoride (FeF2) (ICSD 65702)
926 (JSmol) -215.6 -544.7 56.0 68.5 Iron(iii) trifluoride (FeF3)
927 (JSmol) -464.0 -440.6 18.5 15.3 tris(Guanidinium) hexafluoro-iron(iii) (FULHOJ)
965 (JSmol) -165.4 -.- 54.1 -.- Cobalt(ii) difluoride (CoF2) (ICSD 73460)
966 (JSmol) -216.3 132272.3 10.9 -.- Cobalt(iii) fluoride (CoF3)
969 (JSmol) -490.7 -422.2 10.8 42.9 Decamethyl-cobaltocenium hexafluorophosphate (DIMJIS01)
995 (JSmol) -156.7 -137.9 -90.9 51.1 8.9 Nickel(ii) fluoride (NiF2)
1000 (JSmol) -690.7 -744.9 12.8 22.5 Nitrosyl-tris(trimethylphosphine)-nickel(0) hexafluorophosphate (FINJAN)
1015 (JSmol) -292.6 -306.9 31.4 35.5 mu-2-(h5,h5-Cyclopentadienyl)-bis((h5-cyclopentadienyl)-nickel(ii)) tetrafluoroborate (TCPNIB10)
1021 (JSmol) -242.1 -236.5 37.2 56.7 Copper(II) fluoride, dihydrate (CuF2 2(H2O)) (ICSD 31768)
1022 (JSmol) -129.7 -110.1 -103.0 28.8 60.8 Copper(ii) difluoride (CuF2)
1029 (JSmol) -848.6 -746.2 8.5 30.1 bis(Ethylenediamine) copper(ii) bis(tetrafluoroborate) (CUTFBE10)
1033 (JSmol) -677.1 -617.3 19.9 19.2 tris(Ethane-1,2-diamine-N,N')-copper(ii) bis(trifluoroacetate) (VIWMOE)
1074 (JSmol) -112.8 -.- 22.4 -.- Zinc fluoride (ZnF2)
1093 (JSmol) -278.0 -300.4 -207.4 48.7 10.0 Gallium trifluoride (GaF3) (ICSD 22197)
1095 (JSmol) -548.7 -458.1 31.2 28.8 tris(Guanidinium) hexafluoro-gallium (BUYFOQ01)
1096 (JSmol) -725.2 -1062.4 14.1 43.0 catena-(1,3-Propanediammonium (mu-2-fluoro)-bis(mu-2-hydrogen phosphato)-gallium) (EDEPOS)
1101 (JSmol) -854.8 -1824.9 18.2 76.2 catena-((mu-6-Ethylenediphosphonato)-trans-bis(mu-2-fluoro)-diaqua-di-gallium monohydrate) (XUWVEQ)
1103 (JSmol) -251.8 -240.2 17.4 17.8 1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)
1105 (JSmol) -430.6 -433.6 28.1 17.0 Biguanidinium hexafluoro-germanium (NEQFUL)
1110 (JSmol) -167.1 -187.8 35.3 50.7 Germanium(ii) fluoride (GeF2)
1113 (JSmol) -321.1 -301.6 28.6 24.2 Tetrafluoro-(1,2-bis(dimethylamino)ethane)-germanium(iv) (DITCAL)
1114 (JSmol) -263.8 -271.1 18.2 20.0 trans-Tetrafluoro-bis(pyridine)-germanium(iv) (HUMCOH01)
1118 (JSmol) -614.2 -844.7 28.7 38.2 Potassium hexafluorogermanate (K2GeF6) (ICSD 30310)
1125 (JSmol) -233.4 -178.9 74.8 32.3 Arsenic(iii) fluoride (AsF3)
1127 (JSmol) -498.8 -475.0 36.0 22.9 Lithium hexafluoroarsenate (LiAsF6) (ICSD 74831)
1128 (JSmol) -444.8 -440.2 26.7 25.3 Oxonium hexafluoroarsenate(V) (AsF6 (H3O)) (ICSD 61236)
1136 (JSmol) -478.3 -616.3 18.1 49.7 Potassium hexafluoroarsenate (KAsF6) (ICSD 2362)
1145 (JSmol) -733.4 -760.7 20.9 16.7 bis((h5-Cyclopentadienyl)-(mu-2-fluoro)-(pentafluoro-arsenic))-vanadium(iv) (VUFFIL)
1158 (JSmol) -221.4 -193.5 34.0 41.6 Selenium(iv) tetrafluoride (SeF4) (ICSD 85451)
1168 (JSmol) -271.1 -230.7 48.3 21.1 bis(1,2,4-Triseleno-3,5-diazolium) bis(hexafluoroarsenate) (KAZBIW)
1178 (JSmol) -250.2 -247.9 16.8 9.6 Munchnone (BFAXZO)
1206 (JSmol) -53.3 -51.2 18.8 18.1 XIII 1,3-dibromo-2-chloro-5-fluorobenzene
1262 (JSmol) -228.6 -234.1 66.9 66.1 Krypton difluoride (KrF2) (ICSD 23534)
1265 (JSmol) -133.3 -134.9 -153.9 60.3 11.7 RbF
1292 (JSmol) -384.4 -393.8 59.6 57.2 Rubidium fluoride carbonate (Rb3FCO3) (ICSD 66029)
1295 (JSmol) -1199.2 -1162.3 24.5 24.7 18-Crown-6-bis(hexafluoro-acetylacetonato)-strontium (QUGTIW)
1299 (JSmol) -290.7 -246.3 -262.6 45.8 5.8 Strontium fluoride (SrF2)
1324 (JSmol) -610.6 -707.5 61.1 78.9 Lithium yttrium(iii) tetrafluoride (LiYF4) (ICSD 73709)
1330 (JSmol) -411.1 -424.9 -513.1 38.2 41.7 Yttrium(iii) trifluoride (YF3) (ICSD 15961)
1332 (JSmol) -901.3 -892.9 14.8 18.5 tris(Guanidinium) difluoro-(ethylenediaminetetra-acetato)-yttrium(iii) monohydrate (JIJTIF10)
1335 (JSmol) -821.3 -1198.0 7.5 57.3 Potassium yttrium(iii) hexafluoride (K3YF6) (ICSD 416296)
1340 (JSmol) -841.0 -1104.1 50.9 57.6 Rubidium yttrium(iii) hexafluoride (Rb3YF6) (ICSD 19077)
1346 (JSmol) -619.1 -580.0 27.0 28.0 Ethylenediammonium bis(mu-2-fluoro)-decafluoro-di-zirconium (ENFZRA10)
1352 (JSmol) -456.8 -467.2 -460.9 2.7 7.3 Zirconium(iv) tetrafluoride (ZrF4)
1353 (JSmol) -568.9 -526.7 35.4 32.7 bis(Aminoguanidinium) hexafluoro-zirconate(iv) (KOJVAG02)
1355 (JSmol) -708.1 -610.6 33.3 35.4 tris(Guanidinium) heptafluoro-zirconium (DADVIN)
1357 (JSmol) -989.7 -986.3 22.9 29.5 bis(15-Crown-5-sodium) difluoro-tetrachloro-zirconium(iv) ((JAVKAS)
1363 (JSmol) -471.6 -497.1 23.5 29.4 1-Ethyl-3-methylimidazolium hexafluoroniobate-(MESBIW)
1364 (JSmol) -806.0 -693.3 18.8 45.4 18-Crown-6-oxonium hexafluoroniobate (SINSAK)
1367 (JSmol) -245.0 -298.4 41.0 61.6 Niobium(iii) trifluoride (NbF3) (ICSD 60246)
1370 (JSmol) -433.5 -422.0 -492.4 71.6 62.8 Niobium(v) pentafluoride (NbF5) (ICSD 26647)
1371 (JSmol) -1452.7 -1405.7 11.4 28.0 Trityl hexakis(pentafluorophenoxy)-niobium (QINKIH)
1372 (JSmol) -836.4 -841.5 24.4 21.3 bis(h5-Cyclopentadienyl)-(2,2'-bipyridyl-N,N')-niobium bis(hexafluorophosphate) (VOSXUW)
1373 (JSmol) -890.9 -906.2 21.7 24.3 catena-(bis(Ethane-1,2-diammonium) bis(mu-2-phosphato)-fluoro-oxo-niobium) (HEYBOD)
1374 (JSmol) -568.2 -410.7 15.3 24.0 tetrakis(1,3,4,6,7,8-hexahydro-2H-pyrimido(1,2-a)pyrimidin-1-yl)-niobium(v) hexafluorophosphate (POFHUO)
1385 (JSmol) -609.9 -532.4 42.5 44.3 Chloro-dinitroso-(1-thia-4,7-diazacyclononane-N,N',S)-molybdenum hexafluorophosphate (SAVNOS)
1394 (JSmol) -163.8 -303.8 13.2 72.5 Molybdenum(iii) trifluoride (MoF3)
1395 (JSmol) -372.3 -381.5 -.- 44.8 -.- Molybdenum(vi) hexafluoride (MoF6) (ICSD 36219)
1408 (JSmol) -400.0 -475.4 18.5 26.4 bis(p-Cyclopentadienyl)hydroxy-methylamino molybdenum(iv) hexafluorophosphate (CHAMOF)
1409 (JSmol) -444.8 -474.6 14.0 15.8 p-Cycloheptatrienylium-tricarbonyl-molybdenum(0) tetrafluoroborate (CYHMOC10)
1424 (JSmol) -295.8 2409.1 37.1 -.- Technetium(vi) hexafluoride (TcF6) (ICSD 1211848)
1426 (JSmol) -896.2 -723.6 21.0 30.2 bis(1,4,7-Trithiacyclononane-S,S',S'')-technetium bis(tetrafluoroborate) acetonitrile solvate (WACXIH)
1428 (JSmol) -448.9 -494.4 31.6 35.0 trans-Dichloro-tetrakis(trimethylphosphine)-technetium(iii) hexafluorophosphate (QESMOQ)
1429 (JSmol) -737.6 -785.1 15.4 11.4 tris(2,2-Bipyridyl)-technetium(ii) bis(hexafluorophosphate) (SUDZOG)
1434 (JSmol) -920.1 -1026.9 41.2 30.8 (Dibenzo-18-crown-S6)-ruthenium bis(hexafluorophosphate) nitromethane solvate (SIJVAI)
1439 (JSmol) -579.2 -668.1 29.8 27.6 bis(1,4,7-Trithiacyclononane-S,S',S'')-ruthenium bis(trifluoromethanesulfonate) (FENDUX)
1442 (JSmol) -670.2 25.0 29.0 79.8 cis-Difluoro-bis(1,2-bis(dimethylphosphino)ethane)-ruthenium hydrofluoride (QIWPUH)
1443 (JSmol) -500.9 -503.2 26.9 14.6 hexakis(Imidazole)-ruthenium(ii) bis(trifluoromethanesulfonate) (BIXCEQ)
1444 (JSmol) -686.7 -712.2 27.8 23.5 hexakis(Thiourea-S)-ruthenium(ii) bis(trifluoromethanesulfonate) (SIZZAC)
1447 (JSmol) -769.2 -815.3 22.0 17.7 tris(2,2'-Bipyridine)-ruthenium(ii) bis(hexafluorophosphate) (BPYRUF10)
1451 (JSmol) -21.6 -553.5 40.4 80.2 Rhodium(V) pentafluoride (RhF5) (ICSD 10173)
1453 (JSmol) 1.7 -.- 29.4 -.- Rhodium(iii) trifluoride (RhF3) (ICSD 62262)
1454 (JSmol) -3.6 -511.5 43.0 90.9 Rhodium(vi) hexafluoride (RhF6) (ICSD 1300606)
1463 (JSmol) -399.3 -201.3 15.4 66.8 tris(mu-2-Chloro)-bis((h5-pentamethylcyclopentadienyl)-rhodium(iii)) tetrafluoroborate (ASUKOO)
1470 (JSmol) -114.1 -84.3 46.6 4.2 Palladium(ii) fluoride (PdF2)
1476 (JSmol) -735.2 -642.7 23.3 21.6 Tetrakis(Acetonitrile)-palladium(ii) bis(tetrafluoroborate) (KUXSIF)
1484 (JSmol) -179.2 -597.5 77.9 85.2 (2,2'-Bipyridine-N,N')-(trifluoroacetato-O)-silver(i) (MAYBAQ)
1486 (JSmol) -421.3 -856.6 74.5 87.9 (Hexafluoroacetylacetonato)-bis(trimethylphosphine)-silver (LEFWIC)
1489 (JSmol) -340.6 -1065.6 74.7 92.7 Acetonitrile-perfluoroisopropyl-silver (DUJXEL)
1504 (JSmol) -48.9 -256.3 92.5 93.5 Silver(i) fluoride (AgF)
1509 (JSmol) -277.5 -541.6 44.4 84.6 bis(Cyclo-octadiene)-silver(i) tetrafluoroborate (OCDAGB)
1518 (JSmol) -206.2 -1020.2 81.5 92.5 bis(mu-2-Trifluoroacetato-O,O')-di-silver (AGTFAC01)
1525 (JSmol) -310.8 -1268.7 73.7 98.0 tetrakis((mu-2-trans-Perfluoro-1-methyl-1-propenyl)-silver) (LAJJEL)
1526 (JSmol) -408.9 -1227.8 43.4 92.1 Hexaoxacyclododecane-di-silver silver tris(hexafluoro-arsenic) (CADXOU)
1527 (JSmol) -666.5 -759.0 30.8 55.5 bis(Tetraoxacyclododecane)-silver hexafluoroarsenate (CIJWIB)
1530 (JSmol) -691.3 -1775.1 63.4 88.8 (Hexafluoroacetylacetonato)-trimethylphosphine-silver (LEFWEY)
1547 (JSmol) -167.4 -150.8 -231.2 4.4 6.6 Cadmium fluoride (CdF2)
1565 (JSmol) -266.6 -227.4 62.3 7.1 Indium trifluoride (InF3) (ICSD 38306)
1571 (JSmol) -506.6 -452.3 14.3 7.3 tris(Guanidinium) hexafluoro-indium(iii) (BUYFUW02)
1575 (JSmol) -416.6 -419.1 38.2 45.4 Indium hexafluoroarsenate (InAsF6) (ICSD 417952)
1583 (JSmol) -387.3 -345.0 32.5 13.9 (Pentamethyl-cyclopentadienyl)-tin tetrafluoroborate (PMCPSN10)
1586 (JSmol) -303.2 -301.7 24.8 13.8 Diammonium tetrafluoro-dimethyl-tin(iv) (LEVHUP)
1588 (JSmol) -619.2 -787.8 28.4 43.1 Potassium hexafluorostannate (K2SnF6) (ICSD 376982)
1592 (JSmol) -191.5 -151.3 72.4 27.6 Tin(ii) fluoride (SnF2)
1594 (JSmol) -283.9 -280.6 46.1 20.2 Tin(iv) tetrafluoride (SnF4) (ICSD 78894)
1595 (JSmol) -585.5 -621.7 18.0 18.8 bis(3-Carboxyanilinium) hexafluorostannate(iv) (FICWAQ)
1609 (JSmol) -592.6 -612.4 20.1 34.7 (Trifluoromethylsulfonic acid-O)-pentafluoro-antimony (SOVWEF)
1610 (JSmol) -264.7 -248.1 31.9 32.2 (mu-2-Pyrazine)-decafluoro-di-antimony (TUSBAK)
1611 (JSmol) -387.9 -383.5 34.2 36.9 1-ethyl-3-methylimidazolium hexafluoroantimonate (AQEYIE)
1616 (JSmol) -218.8 -239.4 -219.5 27.6 52.5 Antimony(iii) fluoride (SbF3)
1619 (JSmol) -494.5 -464.8 22.7 27.9 Lithium hexafluoroantimonate (LiSbF6) (ICSD 23924)
1620 (JSmol) -474.5 -599.8 27.5 64.9 Potassium hexafluoroantimonate (KSbF6) (ICSD 632)
1621 (JSmol) -451.6 -575.8 13.4 67.9 Sodium hexafluoroantimonate (NaSbF6) (ICSD 77919)
1624 (JSmol) -484.0 -416.5 31.9 42.7 bis(Guanidinium) sulfato-trifluoro-antimony(iii) (BEYXAE)
1634 (JSmol) -457.5 -627.4 44.9 60.5 Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)
1635 (JSmol) -309.6 -337.4 39.6 65.5 Silver hexafluoroantimonate (AgSbF6) (ICSD 411795)
1636 (JSmol) -1064.8 -1097.2 15.9 16.5 (Perfluoroisopropyl)oxonium (mu-2-fluoro)-bis(pentafluoro-antimonate) (GOBDEG)
1637 (JSmol) -471.0 -440.3 44.6 52.2 (mu-2-Oxo)-bis(difluoro-urea-antimony) (UROFSB10)
1643 (JSmol) -883.1 -913.8 21.9 16.7 bis((mu-2-Oxo)-(mu-2-trifluoroacetato-O,O')-trifluoro-antimony(v)) (OFAFSB01)
1645 (JSmol) -1013.4 -987.3 15.1 15.1 Hexacarbonyl-ruthenium(ii) bis(hexafluoroantimonate(v)) (LARPAW)
1647 (JSmol) -829.0 -856.1 34.7 33.9 Hexamethyldistibonium bis(hexafluoroantimonate) sulfur dioxide (BOFPER)
1650 (JSmol) -433.0 -413.9 26.9 27.8 Hexamethylpiperidinium heptafluorotellurate (ROLSOA)
1656 (JSmol) -360.5 -358.7 63.3 59.1 Tellurium(iv) tetrafluoride (TeF4) (ICSD 85452)
1657 (JSmol) -302.7 -280.3 41.0 14.2 Tellurium(vi) hexafluoride (TeF6) (ICSD 67609)
1661 (JSmol) -533.8 -554.2 30.4 32.7 tetrakis(Imidazolidine-2-thione)-tellurium(ii) hexafluorosilicate (QAMCAJ)
1663 (JSmol) -313.3 -346.0 45.5 42.9 tetrakis(Thiourea-S)-tellurium(ii) bis(hydrogen difluoride) (ZZZMJK02)
1670 (JSmol) -640.0 -639.2 30.6 51.1 Tetrapyridinium bis((mu-2-oxo)-trifluorotellurate(iv)) bis(pentafluorotellurate(iv)) (WAVZID)
1675 (JSmol) -1263.5 -1191.3 45.8 20.8 Tetramethylammonium tetrakis(pentafluorotelluryloxy)borate (CIGFEE)
1804 (JSmol) -170.4 -86.7 59.0 62.0 Potassium fluorotrioxoxenate (KXeO3F) (ICSD 15219)
1806 (JSmol) -198.5 108.3 57.9 95.7 Xenon difluoride dioxide (XeF2O2) (ICSD 10203)
1807 (JSmol) -171.7 104.0 31.8 55.7 Xenon dioxide (XeO2) (ICSD 26625)
1808 (JSmol) -169.1 11.7 68.4 -.- Xenon hexafluoride (XeF6) (ICSD 416320)
1809 (JSmol) -62.5 -45.8 12.1 20.6 -.- Xenon tetrafluoride (XeF4) (ICSD 27467)
1810 (JSmol) -108.7 7.6 15.4 -.- Xenon trifluoride (Xe2F6) (ICSD 18128)
1812 (JSmol) -108.7 7.6 15.4 -.- Xenon(II) xenon(IV) fluoride (XeF2XeF4) (ICSD 18128)
1813 (JSmol) -482.4 -291.2 58.5 83.1 Trifluoroxenon(IV) hexafluoroantimonate (XeF3SbF6) (ICSD 6034)
1817 (JSmol) -546.9 -673.9 39.6 61.4 Cesium hexafluorophosphate (CsPF6) (ICSD 1703996)
1825 (JSmol) -132.3 -115.6 -157.3 12.2 0.5 CsF
1829 (JSmol) -921.5 -896.8 19.7 35.6 Tetramethylammonium cesium (mu-2-fluoro)-aqua-heptafluoro-dioxo-di-vanadium (SARLUS)
1830 (JSmol) -1211.4 -1196.5 16.1 32.3 bis(15-Crown-5)-cesium heptafluoro-2,4-bis(trifluoromethyl)pentenide (CAZWUW)
1832 (JSmol) -1818.9 -1994.6 27.8 60.5 Cesium tetrakis(hexafluoroacetylacetonato)-yttrate(iii) (CYSFAC10)
1836 (JSmol) -453.8 -583.6 35.8 51.1 Cesium hexafluoroantimonate (CsSbF6) (ICSD 201886)
1840 (JSmol) -317.1 -267.9 68.5 98.1 Cesium xenon heptafluoride (CsXeF7) (ICSD 404986)
1841 (JSmol) -718.5 -121.7 59.8 88.7 Cesium tris(tetrafluorooxoxenon(VI)) fluoride (Cs(XeOF4)3F) (ICSD 49680)
1848 (JSmol) -812.9 -1061.8 41.8 39.3 Cesium yttrium(iii) hexafluoride (Cs3YF6) (ICSD 19078)
1851 (JSmol) -1010.4 -1230.0 32.5 51.6 BaCaAlF7
1852 (JSmol) -264.8 -464.0 25.0 57.4 BaFCl
1860 (JSmol) -287.0 -306.9 22.5 7.6 Barium difluoride (BaF2) (ICSD 41649)
1861 (JSmol) -675.2 -850.7 20.7 28.6 Barium hexafluorosilicate (BaSiF6) (ICSD 201510)
1875 (JSmol) -847.0 -1121.0 12.1 22.8 Diaqua-(1,10-diaza-18-crown-6)-tetrafluorosuccinato-barium (MUJBEY)
1876 (JSmol) -288.9 -287.0 -306.9 25.5 1.3 Frankdicksonite (BaF2)
1877 (JSmol) -904.9 -986.8 31.7 39.9 Podlesnoite (BaCa2(CO3)2F2)
1879 (JSmol) -987.9 -1150.1 25.3 16.8 aqua-bis(hexafluoropentane-2,4-dione)-barium (KOWPOB)
1885 (JSmol) -248.8 -431.1 21.5 66.2 BaBrF
1890 (JSmol) -515.6 -911.8 14.7 65.3 BaSbF5
1891 (JSmol) -216.4 -442.2 19.8 48.7 BaFI
1897 (JSmol) -1998.3 -2595.4 35.2 52.3 Usovite (Ba2CaMgAlF14)
1905 (JSmol) 143.5 -93.7 12.2 13.7 La Complex Sparkle (HINKAQ)
1915 (JSmol) -362.8 -1171.9 16.2 68.8 Lanthanum(iii) trifluoride (LaF3)
1916 (JSmol) -1560.5 -1805.9 21.5 71.4 Nona-aqua-lanthanum tris(trifluoromethanesulfonate) (BUVVIX)
1922 (JSmol) -763.7 -1618.3 18.2 62.4 Cesium potassium lanthanum hexafluoride (Cs2KLaF6)
1934 (JSmol) -1431.0 -1565.1 21.6 22.5 Pr Complex Sparkles (BUVWIY01)
1938 (JSmol) -1218.8 -1493.0 17.8 15.2 Pr Complex Sparkles (VELRUZ)
1940 (JSmol) -1361.5 -1532.6 13.8 16.8 Nd Complex Sparkle (BUVWOE01)
1947 (JSmol) -1375.1 -1546.2 23.6 22.3 Sm Complex Sparkle (BUVWUK01)
1955 (JSmol) -1358.6 -1373.2 23.4 24.7 Eu Complex Sparkle (BUVXAR11)
1961 (JSmol) -1312.9 -1512.3 22.7 22.5 Gd Complex Sparkle (BUVVOD01)
1969 (JSmol) -1328.2 -1379.2 21.6 24.5 Tb Complex Sparkle (BUVXEV01)
1978 (JSmol) -1278.4 -1404.8 25.6 28.0 Dy Complex Sparkle (BUVXIZ01)
1987 (JSmol) -1329.5 -1503.7 18.5 16.1 Ho Complex Sparkle (BUVXOF01)
1989 (JSmol) -782.8 -1128.6 11.9 15.4 Ho Complex Sparkle (ECOJEL)
2010 (JSmol) -1220.9 -1443.2 29.0 26.6 Yb Complex Sparkle (BUVYEW01)
2022 (JSmol) -1260.6 -1470.6 24.9 26.3 Lu Complex Sparkle (BUVVUJ)
2028 (JSmol) -957.8 -1287.2 13.1 16.4 Lu Complex Sparkle (UFIROQ)
2035 (JSmol) -140.1 -667.0 68.2 74.9 Lutetium(iii) trifluoride (LuF3)
2037 (JSmol) -1642.8 -1604.4 23.1 14.6 Nona-aqua-lutetium tris(trifluoromethanesulfonate) (BUVVUJ)
2053 (JSmol) -461.4 -457.0 -502.2 33.7 48.0 Hafnium(iv) tetrafluoride (HfF4)
2054 (JSmol) -658.9 -671.4 23.0 32.5 Hexamethylenediammonium hexafluoro-hafnium (RENPAB)
2056 (JSmol) -760.0 -762.2 14.5 28.2 Tetramethylene-1,4-diammonium bis(mu-2-fluoro)-octafluoro-diaqua-di-hafnium(iv) tetrahydrate (ROLPEN)
2057 (JSmol) -838.6 -766.6 18.4 22.0 bis(Guanidinium) difluoro-(ethylenediaminotetra-acetato)-hafnium(iv) monohydrate (ZULSEE)
2059 (JSmol) -770.8 -994.9 22.4 79.6 catena-(Di-rubidium(i) bis(mu-2-fluoro)-(mu-2-oxalato)-bis(aqua-trifluro-hafnium(iv)) dihydrate) (YEWJAL)
2065 (JSmol) -511.5 -513.7 31.2 23.1 1-Ethyl-3-methylimidazolium hexafluorotantalate (MESBOC)
2068 (JSmol) -852.5 -854.4 34.5 26.8 Betainium hexafluoro-tantalum(iv) dihydrate (CEYCEO)
2069 (JSmol) -484.0 -484.8 29.1 35.4 Difluoropermethyltantalocene tetrafluoroborate (BAZNIZ)
2070 (JSmol) -845.5 -843.6 24.8 27.2 Hydroxonium 18-Crown-6 clathrate hexafluorotantalate (SINSEO)
2072 (JSmol) -455.0 -455.7 -609.1 69.6 68.3 Tantalum(V) pentafluoride (TaF5) (ICSD 171155)
2073 (JSmol) -328.9 -.- 8.7 -.- Tantalum(iii) trifluoride (TaF3) (ICSD 542010)
2078 (JSmol) -941.7 -1284.5 35.5 63.8 Trisodium octafluorotantalate (Na3TaF8) (ICSD 26611)
2079 (JSmol) -1486.7 -1474.9 8.7 30.3 Trityl hexakis(pentafluorophenoxy)-tantalum (QINKON)
2082 (JSmol) -681.7 -700.8 27.0 30.9 tris(2-Ammonioethyl)amine heptafluoro-tantalum fluoride (QAJJIV)
2084 (JSmol) -535.4 -534.9 27.5 31.5 tris(Guanidinium) hexafluoro-tantalum (YAVZEB01)
2092 (JSmol) -622.6 -608.4 13.7 22.8 Dichloro-oxo-(N,N',N''-trimethyl-1,4,7-triazacyclononane-N,N',N'')-tungsten(v) hexafluorophosphate (DIBVEP)
2106 (JSmol) -336.3 -327.1 -338.1 74.6 31.2 Tungsten oxide tetrafluoride (WOF4) (ICSD 10393)
2110 (JSmol) -378.9 -402.4 73.1 24.9 Tungsten(vi) hexafluoride (WF6) (ICSD 4027)
2118 (JSmol) -716.2 -762.7 37.6 48.3 Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCAQ)
2120 (JSmol) -889.8 -986.7 31.8 23.8 (mu-2-Oxo)-tetrakis(h5-cyclopentadienyl)-dimethyl-di-tungsten bis(hexafluorophosphate) (ZISMAP)
2122 (JSmol) -566.7 -439.1 19.9 25.3 bis(Acetonitrile)-fluoro-tetramethyl-tungsten hexafluoro-tungsten (RETNAF)
2123 (JSmol) -694.7 -788.4 31.6 24.6 bis(Dichloro-tungstocenium) hexakis(mu-2-fluoro)-dodecakisfluoro-tetra-tungsten (JUTPET)
2132 (JSmol) -317.9 -288.2 40.1 59.0 Rhenium(vi) hexafluoride (ReF6) (ICSD 1211852)
2133 (JSmol) -396.1 -367.6 44.2 23.8 Rhenium(vii) heptafluoride (ReF7) (ICSD 78311)
2137 (JSmol) -1325.3 -1327.3 18.3 24.4 tetrakis(Tetramethylthiourea)-oxo-rhenium(v) tris(hexafluorophosphate) (FIQLEW)
2142 (JSmol) -746.6 -654.2 26.4 33.4 Hexacarbonyl-rhenium(i) (mu-2-fluoro)-bis(pentafluoro-rhenium(v)) (FUZJOZ)
2144 (JSmol) -375.3 -416.5 16.8 16.5 Chloro-osmocenium hexafluorophosphate (WEHLEA)
2147 (JSmol) -24.3 -217.5 20.1 26.9 Dipyridinomethane cis-dibromo-tetrafluoro-osmium(iv) (NILVOT)
2150 (JSmol) -37.5 -317.0 54.0 68.6 Osmium(v) pentafluoride (OsF5) (ICSD 14117)
2151 (JSmol) -11.7 2969.9 27.8 -.- Osmium(vi) hexafluoride (OsF6)
2154 (JSmol) -92.4 -198.0 46.6 31.9 Tetraethylammonium cis-tetrachlorodifluoroosmate(v) (CAXSAV)
2155 (JSmol) -163.4 -261.7 26.1 26.2 Tetramethylammonium fluorotetraoxoosmate (XAKBUG)
2160 (JSmol) -172.1 -337.0 29.6 21.8 bis(Tetramethylammonium) hexafluoro-osmium(iv) (UFEPEA)
2175 (JSmol) -132.1 -110.4 8.2 14.8 bis(Tetramethylammonium) tetraiodo-fluoro-nitrosyl-osmium (TEDYEG)
2185 (JSmol) 10.8 -.- 22.1 -.- Iridium(iii) trifluoride (IrF3) (ICSD 16676)
2188 (JSmol) -138.6 -143.4 -.- 30.1 -.- Iridium(vi) hexafluoride (IrF6) (ICSD 171654)
2189 (JSmol) -402.9 -.- 26.7 -.- Potassium hexafluoroiridate(iv) (K2IrF6) (ICSD 95779)
2195 (JSmol) -178.1 -226.1 25.3 60.1 fac-Tetraethylammonium trichloro-trifluoro-iridium(v) (MAKGUA)
2202 (JSmol) -225.6 -584.1 52.9 87.9 tris(mu-2-Iodo)-bis(h5-pentamethylcyclopentadienyl)-di-iridium hexafluorophosphate (GUSJEJ)
2204 (JSmol) -487.8 -450.1 18.4 32.6 (2,2'-Bipyrimidine)-chloro-(dimethyl sulfoxide)-platinum(ii) hexafluorophosphate (USOWIJ)
2212 (JSmol) -135.6 -179.8 14.5 62.5 Platinum(iv) tetrafluoride (PtF4) (ICSD 71579)
2214 (JSmol) -481.6 -556.4 47.3 18.3 Potassium hexafluoroplatinate(iv) (K2PtF6) (ICSD 16892)
2223 (JSmol) -339.9 -325.4 26.6 36.0 bis(Tetramethylammonium) hexafluoroplatinate(iv) (TMAPTF01)
2244 (JSmol) -86.9 -69.1 -169.7 63.4 92.4 Gold(iii) fluoride (AuF3) (ICSD 16876)
2254 (JSmol) -361.7 -403.7 24.7 52.8 bis(Methyl isocyanide)-gold(i) hexafluorophosphate (LUVJIV)
2265 (JSmol) -388.0 -509.5 54.8 76.6 Magnesium hydrogen fluoride tetrafluoroaurate hexafluoroaurate (MgHF(AuF4)(AuF6)) (ICSD 415872)
2276 (JSmol) -70.3 -54.3 -125.2 28.8 46.8 Mercury difluoride (HgF2)
2286 (JSmol) -378.8 -426.1 29.2 33.0 bis(tris(Dimethylamino)sulfonium) bis(mu-2-fluoro)-tetrakis(trifluoromethyl)-mercury (TUQSUT)
2288 (JSmol) -645.4 -726.4 19.8 20.7 (18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
2297 (JSmol) -105.1 -103.4 -294.9 35.0 70.6 Mercury fluoride (Hg2F2) (ICSD 72354)
2304 (JSmol) -526.4 -885.9 15.0 56.6 Potassium hexafluorothallate(iii) (K3TlF6) (ICSD 19068)
2305 (JSmol) -528.1 -771.8 54.9 49.5 Rubidium hexafluorothallate(iii) (Rb3TlF6) (ICSD 19075)
2308 (JSmol) -401.5 -444.8 21.0 34.4 Thallium hexafluoroarsenate (TlAsF6) (ICSD 417954)
2309 (JSmol) -426.2 -669.6 9.0 57.6 Thallium tetrafluoroaluminate (TlAlF4)
2311 (JSmol) -77.6 -62.5 -119.4 35.8 41.0 Thallium(i) fluoride (TlF) (ICSD 90992)
2316 (JSmol) -94.9 -129.0 49.1 45.3 Thallium(iii) trifluoride (TlF3) (ICSD 10365)
2320 (JSmol) -2889.4 -1799.2 55.2 34.9 bis(Mesitylene)-thallium tetrateflate-boron (FIVCOC)
2332 (JSmol) -281.2 -304.0 38.9 18.6 Catena-((mu-4-Ethane-1,2-disulfonato-O,O',O'',O''')-bis(mu-3-fluoro)-di-lead(ii)) (TIQGAC)
2347 (JSmol) -158.7 -315.5 44.8 51.2 Lead(ii) fluoride (PbF2)
2349 (JSmol) -225.1 -190.7 -378.5 25.5 72.3 Lead(iv) tetrafluoride (PbF4) (ICSD 16795)
2354 (JSmol) -386.6 -363.6 37.0 38.6 bis((mu-2-Tetrafluoroborato-F,F')-(nu-5-pentamethyl-cyclopentadienyl))-lead (VALVOT)
2372 (JSmol) -1037.6 -1703.7 30.6 45.1 Pyromorphite (Pb5(PO4)3(F))
2380 (JSmol) -254.3 -184.7 78.0 65.1 Bismuth pentafluoride (BiF5) (ICSD 25023)
2383 (JSmol) -215.0 -204.3 45.4 36.8 Bismuth trifluoride (BiF3) (ICSD 9015)
2386 (JSmol) -278.4 -223.3 66.9 87.4 Lithium hexafluorobismuthate (LiBiF6) (ICSD 15119)
2388 (JSmol) -1509.6 -1455.2 28.5 18.9 Nona-aqua-bismuth(iii) tris(triflate) (ZEZTUT)
2389 (JSmol) -899.6 -932.9 17.0 26.9 Potassium 18-crown-6 tris(perfluorophenylthiolato)-isothiocyanato-bismuth(iii) (YULBEM)
2390 (JSmol) -363.2 -615.7 49.3 72.8 Potassium hexafluorobismuthate (KBiF6) (ICSD 25024)
2391 (JSmol) -508.2 -656.7 79.4 73.3 Rubidium hexafluorobismuthate (RbBiF6) (ICSD 15121)
2392 (JSmol) -411.4 -741.7 72.9 78.8 Sodium hexafluorobismuthate (NaBiF6) (ICSD 15120)
2405 (JSmol) -341.9 -667.5 79.6 74.7 Cesium hexafluorobismuthate (CsBiF6) (ICSD 15122)
2412 (JSmol) -1796.2 -1790.7 29.4 20.0 Difluoro-tris(pentafluorophenyl)-bismuth bis(tris(pentafluorophenyl)-bismuth) (SETNOU)