Time stamp: Sun Jul 12 17:28:18 2020 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: 10.69 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 
  1147  (JSmol)              -382.3     -325.5       37.6   33.2   1,3-Propylenediammonium selenite dihydrate (BAYCEK)
  1148  (JSmol)              -390.3     -350.0       36.9   30.7   Diglycine selenate (DGLYSE)
  1149  (JSmol)              -149.2     -279.0       40.1   28.6   Disodium selenate (Na2SeO4) (ICSD 150706)
  1150  (JSmol)              -167.5     -101.8       53.3   36.6   Guanidinium hydrogenselenate (HESNAV01)
  1151  (JSmol)              -144.1      -90.8       18.5   23.8   Selenic acid (H2SeO4) (ICSD 38432)
  1152  (JSmol)     0.0         5.8       -5.8       27.6   25.4   Selenium (Se) (ICSD 200685)
  1153  (JSmol)              -117.9      -82.6       29.1   48.3   Selenium dioxide (SeO2) (ICSD 412233)
  1154  (JSmol)              -221.5     -193.5       34.0   42.2   Selenium(iv) tetrafluoride (SeF4) (ICSD 85451)
  1155  (JSmol)              -186.2     -274.2       56.9   32.9   Sodium selenate (Na2SeO3) (ICSD 280941)
  1156  (JSmol)                -8.7      -21.9       12.8   27.7   Diselenium(ii) chloride (Se2Cl2)
  1157  (JSmol)               -52.5      -43.5       26.4   22.1   Diseleno-bis(formamidinium) dichloride (SEFORC10)
  1158  (JSmol)              -182.4     -146.1       31.6   25.0   Dioxane-seleninyl-dichloride (DOXSEC)
  1159  (JSmol)               -93.7     -142.6       14.9   35.0   Potassium 1,2-diseleno-oxalate (SEOXAK)
  1160  (JSmol)   -39.0       -54.6      -14.0        2.3   30.1   Stilleite (ZnSe)
  1161  (JSmol)                -2.9     -131.6       17.6   33.5   Germanium(iv) diselenide (GeSe2) (ICSD 614)
  1162  (JSmol)               -81.4      -36.0       13.7   19.5   bis(Tetra-n-butylammonium) hexaselenide (CAHJUQ)
  1163  (JSmol)              -207.4     -168.4       15.6   22.8   tris(Selenourea) dichloride monohydrate (SECLUR)
  1164  (JSmol)              -271.1     -230.7       48.3   20.7   bis(1,2,4-Triseleno-3,5-diazolium) bis(hexafluoroarsenate) (KAZBIW)
  1165  (JSmol)                33.8      -27.3       32.3   42.1   Tetraselenonaphthalenium chloride (VAMZEO)
  1166  (JSmol)               -67.2       13.1       46.9   16.3   bis(Tetramethylammonium) pentaselenide (ZAZCIM)
  1167  (JSmol)              -461.8     -643.7       24.1   46.8   bis(15-Crown-5-sodium) bis(tetraselenido)-zinc (SAMZUB)
  1168  (JSmol)               -89.9      -93.2       10.8   19.8   bis(Tetra-n-propylammonium) spiroundecaselenide (SOMWIA)
  1190  (JSmol)                -4.4      -24.2       18.0   50.4   Diselenium(ii) bromide (Se2Br2)
  1251  (JSmol)              -150.7     -256.0       27.8   34.8   bis(Morpholinium) bis(mu-2-bromo)-octabromo-di-selenate(iv) (RAFYUS)
  1255  (JSmol)               -52.4     -129.3       17.9   27.9   bis(N-Methyl-2-bromothiazolidinium) hexabromoselenate (POYLAQ)
  1256  (JSmol)              -249.4     -289.4        8.3   17.3   bis(Tetra-n-propylammonium) tetrakis(mu-2-bromo)-hexabromo-triselenate(ii,iv,ii) (JAMBAA)
  1554  (JSmol)              -551.0     -701.0       57.3   50.5   bis(15-Crown-5-sodium) bis(tetraselenido)-cadmium (SANBEO)
  1594  (JSmol)               -59.6      -46.2       45.8   36.2   Tin selenide (SnSe) (ICSD 52426)
  1595  (JSmol)               -33.5      -80.4       29.2   45.5   Tin(iv) diselenide (SnSe2) (ICSD 43594)
  1696  (JSmol)               -30.7       13.5       32.2   51.7   Trimethylselenonium iodide (METSEI01)
  1731  (JSmol)                -4.6       -4.2       20.6   54.6   1,4-Diselenane bis(iodine) (DSEIOD)
  1732  (JSmol)                68.1       53.9       41.6   59.1   catena-(bis(Methylenedithiotetraselenafulvalene) polyiodide) (IWOFAB)
  1875  (JSmol)              -368.7     -635.5       15.3   25.0   Barium cryptate(222) tetraselenide ethylenediamine solvate (BINDEH10)
  1876  (JSmol)              -252.3     -332.7       15.6    4.8   tetrakis(Ethylenediamine)-barium tetraselenide ethylenediamine solvate (BINDAD10)
  2275  (JSmol)              -483.8     -749.4       16.6   51.4   bis(15-Crown-5-sodium) bis(tetraselenido)-mercury (SANBAK)
  2334  (JSmol)               -35.9     -727.4       28.7   97.2   Lead selenide (PbSe) (ICSD 648528)