Accuracy

be(ii)o4(2-) (malbek)   1462 Be(II)O4(2-) (MALBEK)

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    #  Species Formula
  1452 Li(I)O4 (FECWIT)H10LiC6NO6
  1453 Trinitromethane (Geo)HCN3O6
  1454 TrinitromethaneHCN3O6
  1455 1,1,1-TrinitroethaneC2H3N3O6
  1456 2,4,6-TrinitrotolueneC7H5N3O6
  1457 2-(Diacetoxymethyl)-5-nitrofuranC9H9NO7
  1458 ASP-ASPC8H11N2O7
  1459 2,4,6-TrinitroanisoleC7H5N3O7
  1460 2,4,6-TrinitrophenetoleC8H7N3O7
  1461 Be(II)O4(2-) (MALBEK) (Geo)H4BeC6O8
  1462 Be(II)O4(2-) (MALBEK) H4BeC6O8
  1463 TetraethylpyromellitateC18H22O8
  1464 Tetrapropyl 1,2,4,5-benzene tetracarboxylateC22H30O8
  1465 Beryllium (EDTA) (Geo)H12BeC10N2O8
  1466 Beryllium (EDTA)H12BeC10N2O8
  1467 TetranitromethaneCN4O8
  1468 Glycerol trinitrateC3H5N3O9
  1469 Pentaerythritol tetranitrateC5H8N4O12
  1470 Pentaerythritol tetranitrate (Geo)C5H8N4O12
  1471 HexanitroethaneC2N6O12
  1472 Bis(2,2,2-trinitroethyl)-amineC4H5N7O12


ΔHf: -491.0 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
Be(II)O4(2-) (MALBEK)
 H=-491.0 HR=PW91D
 Be     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.63461445 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.64908170 +1  109.3611270 +1    0.0000000 +0     1     2     0
  O     2.20429930 +1  140.1491057 +1  -45.5180142 +1     3     1     2
  C     1.22747179 +1   29.3611280 +1   -0.3295338 +1     4     3     1
  C     1.52299198 +1  119.6303322 +1 -178.4002495 +1     5     4     3
  C     1.28251697 +1  112.1084170 +1   47.3654829 +1     2     1     3
  O     1.22839082 +1  122.7965292 +1  177.8436285 +1     7     2     1
  O     1.64853368 +1  109.9435714 +1 -117.4077432 +1     1     2     3
  O     2.20400198 +1  140.2386666 +1 -168.7465829 +1     9     1     2
  C     1.22760917 +1   29.3756150 +1    0.9544460 +1    10     9     1
  C     1.52264850 +1  119.6905062 +1 -178.6966735 +1    11    10     9
  C     1.52609401 +1  111.6390427 +1 -132.1429329 +1    12    11    10
  O     1.28245592 +1  118.0388170 +1  -48.9441876 +1    13    12    11
  O     1.22851136 +1  119.1456515 +1 -179.1247010 +1    13    12    14
  H     1.11260233 +1  108.6597696 +1  108.6551946 +1     6     5     4
  H     1.10005594 +1  110.3239861 +1 -117.4805646 +1     6     5    16
  H     1.11258196 +1  108.7322701 +1 -119.5364304 +1    12    11    13
  H     1.10005218 +1  110.3401294 +1 -117.5634181 +1    12    11    18