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

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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)