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 46 Rubidium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 9.44 kcal/mol, for 13 solids
Average unsigned error in PM6-D3H4 HoF: 25.55 kcal/mol, for 13 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1263 (JSmol) -426.0 -394.6 22.4 32.7 (Cyclopentadienyl)-(18-crown-6)-rubidium dimethoxyethane solvate (QEXTIW)
1264 (JSmol) -318.2 -295.3 23.6 23.1 (Diphenylmethanide)-(18-crown-6)-rubidium (UNIJIK)
1265 (JSmol) -133.3 -134.9 -153.9 60.3 11.7 RbF
1266 (JSmol) 0.0 -11.3 -24.8 32.2 56.7 Rubidium (Rb) (ICSD 650018)
1267 (JSmol) 8.2 11.6 59.2 50.1 Rubidium acetylide (Rb2C2) (ICSD 51529)
1268 (JSmol) -27.0 -41.1 -80.4 35.0 46.3 Rubidium amide (RbNH2) (ICSD 50484)
1269 (JSmol) -100.1 -99.6 -78.1 59.7 57.5 Rubidium deuteriooxide (RbOD) (ICSD 60974)
1270 (JSmol) -97.7 -78.2 51.1 53.7 Rubidium deuteriooxide (RbOD) (ICSD 60976)
1271 (JSmol) -249.9 -179.8 27.8 32.0 Rubidium dihydrogenphosphate (RbH2PO4) (250131)
1272 (JSmol) -176.3 -139.4 34.9 49.2 Rubidium formate (RbHCO2) (ICSD 172203)
1273 (JSmol) -189.2 -153.5 30.6 50.0 Rubidium hydroxide hydrate (RbOH (H2O)) (ICSD 47115)
1274 (JSmol) -232.1 -237.6 -210.7 49.7 51.8 Rubidium metaborate (RbBO2) (ICSD 1005205)
1275 (JSmol) -118.3 -112.7 -105.0 41.0 63.3 Rubidium nitrate (hexagonal) (RbNO3) (ICSD 1614238)
1276 (JSmol) -157.6 -137.0 63.1 59.1 Rubidium oxalate (Rb2C2O4) (ICSD 1003511)
1277 (JSmol) -277.0 -276.0 -250.6 21.4 51.6 Rubidium hydrogen sulfate (RbHSO4) (ICSD 36326)
1278 (JSmol) -104.1 -104.4 -119.7 21.1 4.0 RbCl
1279 (JSmol) -131.5 -98.8 12.9 43.6 Rubidium chlorate (RbClO3) (ICSD 36260)
1280 (JSmol) -104.5 -125.1 -87.8 31.9 58.9 Rubidium perchlorate (RbClO4) (ICSD 63363)
1281 (JSmol) -1409.8 -1276.0 20.2 20.2 Rubidium chromium alum (RbCr(III)(SO4)2 12(H2O))
1282 (JSmol) -479.1 -416.9 15.4 22.6 bis((18-Crown-6)-rubidium) bis(mu-2-chloro)-tetrachloro-di-copper (JUMJEG)
1283 (JSmol) -523.0 -488.1 19.6 22.1 (18-Crown-6)-diaqua-bromo-rubidium(i) (XAJXUD)
1284 (JSmol) -94.3 -106.6 -109.7 26.7 4.9 RbBr
1285 (JSmol) -205.1 -214.0 10.4 26.6 Rubidium tribromovanadate(ii) (RbVBr3) (ICSD 201836)
1286 (JSmol) -394.7 -344.1 29.0 53.2 Dirubidium oxalate hydrate (Rb2C2O4 H2O) (ICSD 240494)
1287 (JSmol) -271.5 -264.3 -232.1 59.6 51.4 Rubidium carbonate (Rb2CO3) (ICSD 414122)
1288 (JSmol) -81.0 -42.0 -29.1 69.0 72.5 Rubidium oxide (Rb2O) (ICSD 77676)
1289 (JSmol) -313.6 -287.2 48.9 56.3 Rubidium sulfate (Rb2SO4) (ICSD 203159)
1290 (JSmol) -106.2 -75.2 52.5 42.2 Rubidium sulfide (Rb2S) (ICSD 1009010)
1291 (JSmol) -338.0 -287.7 41.8 61.3 Rubidium chromate (Rb2CrO4) (ICSD 280457)
1292 (JSmol) -384.4 -393.8 59.6 57.2 Rubidium fluoride carbonate (Rb3FCO3) (ICSD 66029)
1293 (JSmol) -477.0 -391.7 50.4 54.1 Rubidium phosphate (Rb3PO4) (ICSD 161677)
1340 (JSmol) -841.0 -1104.1 50.9 57.6 Rubidium yttrium(iii) hexafluoride (Rb3YF6) (ICSD 19077)
1418 (JSmol) 3173.4 3039.2 99.8 -.- Rubidium hexabromomolybdate(iv) (Rb2MoBr6) (ICSD 545162)
1580 (JSmol) -831.7 -760.1 23.9 20.4 catena-(Di-rubidium (mu-10-dihydrogen tetraphosphatodiborate)-di-indium) (MEQXAI)
1634 (JSmol) -457.5 -627.4 44.9 60.5 Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)
1704 (JSmol) -79.8 -83.7 -68.5 28.2 31.0 RbI
1705 (JSmol) -100.1 -88.0 35.4 47.7 Rubidium iodate (RbIO3) (ICSD 2825)
1706 (JSmol) -95.2 -127.5 37.4 55.0 Rubidium iodate hexagonal (RbIO3) (ICSD 1401730)
1707 (JSmol) -400.6 -285.3 27.0 31.6 bis(mu-2-Periodato)-bis(18-crown-6)-di-rubidium (JODBUA)
1767 (JSmol) -47.1 -174.8 47.4 16.8 Rubidium triiodovanadate(ii) (RbVI3) (ICSD 26455)
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)
2228 (JSmol) -399.4 -380.4 20.2 29.2 (18-Crown-6)-rubidium tetrachloro-gold(iii) (DONYOU)
2229 (JSmol) -154.0 -213.1 32.9 29.6 (18-Crown-6)-rubidium tetracyano-gold(iii) (DONYUA)
2305 (JSmol) -528.1 -771.8 54.9 49.5 Rubidium hexafluorothallate(iii) (Rb3TlF6) (ICSD 19075)
2317 (JSmol) -605.4 -578.1 13.6 45.7 bis(15-Crown-5)-rubidium tetrabromo-thallium (HEWNAY)
2391 (JSmol) -508.2 -656.7 79.4 73.3 Rubidium hexafluorobismuthate (RbBiF6) (ICSD 15121)