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 36 Selenium-containing Solids predicted using PM7 and PM6-D3H4 with X-Ray
(All solids - Periodic Table - Home - Accuracy - Manual)
Average unsigned error in PM7 HoF: 10.70 kcal/mol, for 2 solids
Average unsigned error in PM6-D3H4 HoF: 15.39 kcal/mol, for 2 solids
# GUI Heat of formation (Kcal/formula unit) Geometry Species
Ref. PM7 PM6-D3H4 PM7 PM6-D3H4
1151 (JSmol) -379.6 -321.9 37.6 30.3 1,3-Propylenediammonium selenite dihydrate (BAYCEK)
1152 (JSmol) -389.8 -355.9 36.8 37.6 Diglycine selenate (DGLYSE)
1153 (JSmol) -149.7 -279.0 42.4 28.6 Disodium selenate (Na2SeO4) (ICSD 150706)
1154 (JSmol) -168.4 -103.2 53.2 38.4 Guanidinium hydrogenselenate (HESNAV01)
1155 (JSmol) -145.1 -90.7 18.4 23.9 Selenic acid (H2SeO4) (ICSD 38432)
1156 (JSmol) 0.0 5.8 -5.8 27.6 25.4 Selenium (Se) (ICSD 200685)
1157 (JSmol) -118.0 -82.6 29.1 48.4 Selenium dioxide (SeO2) (ICSD 412233)
1158 (JSmol) -221.4 -193.5 34.0 41.6 Selenium(iv) tetrafluoride (SeF4) (ICSD 85451)
1159 (JSmol) -186.2 -274.2 56.9 32.9 Sodium selenate (Na2SeO3) (ICSD 280941)
1160 (JSmol) -8.7 -21.9 12.8 27.7 Diselenium(ii) chloride (Se2Cl2)
1161 (JSmol) -52.1 -44.4 26.5 22.2 Diseleno-bis(formamidinium) dichloride (SEFORC10)
1162 (JSmol) -186.1 -146.4 34.0 26.4 Dioxane-seleninyl-dichloride (DOXSEC)
1163 (JSmol) -93.5 -142.6 14.9 35.0 Potassium 1,2-diseleno-oxalate (SEOXAK)
1164 (JSmol) -39.0 -54.6 -14.0 2.4 30.1 Stilleite (ZnSe)
1165 (JSmol) -2.9 -131.6 17.6 33.5 Germanium(iv) diselenide (GeSe2) (ICSD 614)
1166 (JSmol) -81.3 -36.7 13.6 20.4 bis(Tetra-n-butylammonium) hexaselenide (CAHJUQ)
1167 (JSmol) -206.5 -174.6 14.2 19.3 tris(Selenourea) dichloride monohydrate (SECLUR)
1168 (JSmol) -271.1 -230.7 48.3 21.1 bis(1,2,4-Triseleno-3,5-diazolium) bis(hexafluoroarsenate) (KAZBIW)
1169 (JSmol) 30.0 -27.4 33.3 42.6 Tetraselenonaphthalenium chloride (VAMZEO)
1170 (JSmol) -71.5 13.1 46.9 15.9 bis(Tetramethylammonium) pentaselenide (ZAZCIM)
1171 (JSmol) -461.9 -644.1 24.1 46.9 bis(15-Crown-5-sodium) bis(tetraselenido)-zinc (SAMZUB)
1172 (JSmol) -89.9 -93.5 10.8 20.6 bis(Tetra-n-propylammonium) spiroundecaselenide (SOMWIA)
1194 (JSmol) -4.5 -24.2 18.0 50.4 Diselenium(ii) bromide (Se2Br2)
1255 (JSmol) -155.6 -256.1 27.6 34.8 bis(Morpholinium) bis(mu-2-bromo)-octabromo-di-selenate(iv) (RAFYUS)
1259 (JSmol) -52.7 -129.3 17.9 27.9 bis(N-Methyl-2-bromothiazolidinium) hexabromoselenate (POYLAQ)
1260 (JSmol) -251.8 -291.0 8.3 20.3 bis(Tetra-n-propylammonium) tetrakis(mu-2-bromo)-hexabromo-triselenate(ii,iv,ii) (JAMBAA)
1559 (JSmol) -551.0 -701.3 57.3 50.8 bis(15-Crown-5-sodium) bis(tetraselenido)-cadmium (SANBEO)
1599 (JSmol) -59.7 -46.2 45.8 36.2 Tin selenide (SnSe) (ICSD 52426)
1600 (JSmol) -33.6 -80.4 28.9 45.5 Tin(iv) diselenide (SnSe2) (ICSD 43594)
1703 (JSmol) -30.3 13.4 32.2 51.6 Trimethylselenonium iodide (METSEI01)
1738 (JSmol) -4.6 -4.3 20.6 54.6 1,4-Diselenane bis(iodine) (DSEIOD)
1739 (JSmol) 68.3 53.9 41.6 59.0 catena-(bis(Methylenedithiotetraselenafulvalene) polyiodide) (IWOFAB)
1883 (JSmol) -369.7 -636.5 15.3 26.5 Barium cryptate(222) tetraselenide ethylenediamine solvate (BINDEH10)
1884 (JSmol) -247.8 -322.9 15.4 4.8 tetrakis(Ethylenediamine)-barium tetraselenide ethylenediamine solvate (BINDAD10)
2283 (JSmol) -484.1 -751.1 16.7 52.3 bis(15-Crown-5-sodium) bis(tetraselenido)-mercury (SANBAK)
2342 (JSmol) -36.1 -760.9 28.8 97.6 Lead selenide (PbSe) (ICSD 648528)