PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

beryllium (edta)   1468 Beryllium (EDTA)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1458 2,4,6-TrinitrotolueneC7H5N3O6
  1459 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1460 ASP-ASPC8H11N2O7
  1461 2,4,6-TrinitroanisoleC7H5N3O7
  1462 2,4,6-TrinitrophenetoleC8H7N3O7
  1463 Be(II)O4(2-) (MALBEK) (Geo)H4BeC6O8
  1464 Be(II)O4(2-) (MALBEK)H4BeC6O8
  1465 TetraethylpyromellitateC18H22O8
  1466 Tetrapropyl 1,2,4,5-benzene tetracarboxylateC22H30O8
  1467 Beryllium (EDTA) (Geo)H12BeC10N2O8
  1468 Beryllium (EDTA) H12BeC10N2O8
  1469 TetranitromethaneCN4O8
  1470 Glycerol trinitrateC3H5N3O9
  1471 Pentaerythritol tetranitrateC5H8N4O12
  1472 Pentaerythritol tetranitrate (Geo)C5H8N4O12
  1473 HexanitroethaneC2N6O12
  1474 Bis(2,2,2-trinitroethyl)-amineC4H5N7O12
  1475 Fluorine, cationF
  1476 Fluorine, 2S(g) 2s(1)2p(6)F
  1477 Fluorine, atomF
  1478 Fluoride, anionF


ΔHf: -444.5 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 CHARGE=-2 PM7
Beryllium (EDTA)
 H=-444.5 HR=PW91D
 Be     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     3.03653489 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     3.03470167 +1   76.2948420 +1    0.0000000 +0     1     2     0
  O     1.63565050 +1   80.7691787 +1  178.7030949 +1     1     2     3
  O     1.66102598 +1   74.6514364 +1 -104.2392974 +1     1     2     4
  O     1.66148153 +1   71.5961616 +1 -152.4964805 +1     1     2     5
  C     1.47233493 +1   68.8926274 +1 -138.7052273 +1     3     1     2
  C     1.47673879 +1   82.4824915 +1  121.8948875 +1     3     1     7
  C     1.47681359 +1   82.4202753 +1  -16.8358655 +1     2     1     3
  C     1.54949589 +1  119.0271455 +1  -50.0962059 +1     7     3     1
  O     1.23135979 +1  115.8427586 +1 -117.7367959 +1    10     7     3
  C     1.26697740 +1  129.0962818 +1 -114.3432135 +1     5     1     2
  O     1.23016698 +1  122.9025423 +1 -151.3037495 +1    12     5     1
  H     1.12113696 +1  103.0789356 +1  175.8980861 +1     8     3     1
  H     1.12111461 +1  103.0788542 +1  176.0078473 +1     9     2     1
  C     1.27468393 +1  117.3079663 +1  -17.2114060 +1     4     1     2
  O     1.23143558 +1  121.9896152 +1  175.9315831 +1    16     4     1
  C     1.26680311 +1  129.1696529 +1  -34.2121577 +1     6     1     2
  O     1.23003490 +1  122.9378721 +1 -151.0758006 +1    18     6     1
  H     1.10944759 +1  109.3554185 +1  111.1176493 +1     8     3    14
  H     1.10948084 +1  109.3533174 +1  111.0768715 +1     9     2    15
  C     1.45616928 +1   84.1588377 +1  119.8083476 +1     2     1     9
  C     1.45616082 +1   84.1208069 +1  119.7887190 +1     3     1     8
  C     1.47237314 +1   68.8557565 +1  118.2930412 +1     2     1    22
  O     1.27466357 +1  122.1080600 +1 -177.1644987 +1    10     7    11
  H     1.11735448 +1  107.8550990 +1  106.5380308 +1    22     2     1
  H     1.11315248 +1  107.5703079 +1  113.9837170 +1    22     2    26
  H     1.11310870 +1  107.5716828 +1 -139.5224643 +1    23     3     1
  H     1.11742622 +1  107.8444190 +1 -113.9476047 +1    23     3    28
  H     1.11444535 +1  112.2881732 +1   76.3675020 +1    24     2     1
  H     1.11696599 +1  104.9142432 +1  114.5692445 +1    24     2    30
  H     1.11447418 +1  112.2911424 +1  126.4539894 +1     7     3    10
  H     1.11701106 +1  104.9121508 +1  114.5687131 +1     7     3    32