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 36 Selenium-containing Solids predicted using PM7 with X-Ray
(All solids - Periodic Table - Home - PM7 Accuracy - Manual)
Average unsigned error in PM7 HoF: 10.74 kcal/mol, for 2 solids
Average unsigned error in PM6 HoF: 16.61 kcal/mol, for 2 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6 PM7 PM6
1082 (JSmol) 0.0 5.8 -4.0 27.6 25.4 Selenium (Se) (ICSD 200685)
1083 (JSmol) -117.9 -80.3 28.4 40.1 Selenium dioxide (SeO2) (ICSD 412233)
1084 (JSmol) -143.5 -77.0 19.2 15.4 Selenic acid (H2SeO4) (ICSD 38432)
1085 (JSmol) -155.3 -79.5 34.5 36.5 Guanidinium hydrogenselenate (HESNAV01)
1086 (JSmol) -356.5 -277.3 28.0 31.8 1,3-Propylenediammonium selenite dihydrate (BAYCEK)
1087 (JSmol) -385.2 -298.6 32.2 29.7 Diglycine selenate (DGLYSE)
1088 (JSmol) -218.9 -191.2 20.2 42.2 Selenium(iv) tetrafluoride (SeF4) (ICSD 85451)
1089 (JSmol) -181.3 -267.7 56.0 33.9 Sodium selenate (Na2SeO3) (ICSD 280941)
1090 (JSmol) -148.4 -271.8 40.1 28.9 Disodium selenate (Na2SeO4) (ICSD 150706)
1091 (JSmol) -8.8 -19.4 12.5 28.0 Diselenium(ii) chloride (Se2Cl2)
1092 (JSmol) -46.1 -37.1 16.5 21.3 Diseleno-bis(formamidinium) dichloride (SEFORC10)
1093 (JSmol) -185.8 -141.0 31.1 24.6 Dioxane-seleninyl-dichloride (DOXSEC)
1094 (JSmol) -93.9 -137.2 15.0 34.5 Potassium 1,2-diseleno-oxalate (SEOXAK)
1095 (JSmol) -39.0 -54.7 -9.8 4.6 30.4 Stilleite (ZnSe)
1096 (JSmol) -2.9 -126.6 17.6 33.8 Germanium(iv) diselenide (GeSe2) (ICSD 614)
1097 (JSmol) -78.3 -58.9 4.9 18.5 bis(Tetra-n-butylammonium) hexaselenide (CAHJUQ)
1098 (JSmol) -186.2 -148.6 10.3 21.3 tris(Selenourea) dichloride monohydrate (SECLUR)
1099 (JSmol) -269.7 -222.2 47.3 22.8 bis(1,2,4-Triseleno-3,5-diazolium) bis(hexafluoroarsenate) (KAZBIW)
1100 (JSmol) 31.6 -10.8 37.8 42.0 Tetraselenonaphthalenium chloride (VAMZEO)
1101 (JSmol) -71.6 -6.4 47.0 15.2 bis(Tetramethylammonium) pentaselenide (ZAZCIM)
1102 (JSmol) -456.0 -627.1 26.9 46.2 bis(15-Crown-5-sodium) bis(tetraselenido)-zinc (SAMZUB)
1103 (JSmol) -87.8 -121.6 9.0 19.2 bis(Tetra-n-propylammonium) spiroundecaselenide (SOMWIA)
1124 (JSmol) -4.8 -21.2 10.0 50.4 Diselenium(ii) bromide (Se2Br2)
1185 (JSmol) -155.4 -248.8 27.8 34.3 bis(Morpholinium) bis(mu-2-bromo)-octabromo-di-selenate(iv) (RAFYUS)
1189 (JSmol) -52.6 -113.6 16.0 27.2 bis(N-Methyl-2-bromothiazolidinium) hexabromoselenate (POYLAQ)
1190 (JSmol) -268.2 -313.6 11.4 16.2 bis(Tetra-n-propylammonium) tetrakis(mu-2-bromo)-hexabromo-triselenate(ii,iv,ii) (JAMBAA)
1488 (JSmol) -530.8 -688.8 32.8 49.8 bis(15-Crown-5-sodium) bis(tetraselenido)-cadmium (SANBEO)
1528 (JSmol) -59.8 -42.7 45.7 35.0 Tin selenide (SnSe) (ICSD 52426)
1529 (JSmol) -32.3 -75.3 20.4 45.3 Tin(iv) diselenide (SnSe2) (ICSD 43594)
1630 (JSmol) -33.0 6.7 30.1 50.5 Trimethylselenonium iodide (METSEI01)
1665 (JSmol) -4.3 -3.4 18.3 55.1 1,4-Diselenane bis(iodine) (DSEIOD)
1666 (JSmol) 68.8 67.1 44.1 59.1 catena-(bis(Methylenedithiotetraselenafulvalene) polyiodide) (IWOFAB)
1808 (JSmol) -222.4 -254.1 9.7 3.8 tetrakis(Ethylenediamine)-barium tetraselenide ethylenediamine solvate (BINDAD10)
1809 (JSmol) -365.7 -622.8 10.3 25.4 Barium cryptate(222) tetraselenide ethylenediamine solvate (BINDEH10)
2204 (JSmol) -477.6 -742.5 25.6 51.4 bis(15-Crown-5-sodium) bis(tetraselenido)-mercury (SANBAK)
2274 (JSmol) -17.1 -723.2 0.9 97.1 Lead selenide (PbSe) (ICSD 648528)