Accuracy

beryllium (edta) r   1465 Beryllium (EDTA) (Geo)

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    #  Species Formula
  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
  1473 Fluorine, cationF
  1474 Fluorine, 2S(g) 2s(1)2p(6)F
  1475 Fluorine, atomF


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)
 <Be-N> <><> <Be-O> GR=PW91D
 Be     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.23233900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.19355398 +1   77.8487649 +1    0.0000000 +0     1     2     0
  O     1.79327100 +1   82.4600884 +1  174.0129788 +1     1     2     3
  O     1.74983994 +1   85.9969220 +1  -90.4648947 +1     1     2     4
  O     1.75153341 +1   81.9962134 +1 -172.0683477 +1     1     2     5
  C     1.46640362 +1   95.8324432 +1 -136.8082624 +1     3     1     2
  C     1.47019606 +1  111.6829054 +1  120.9624609 +1     3     1     7
  C     1.46953617 +1  110.8033445 +1  -14.5032344 +1     2     1     3
  C     1.56463915 +1  105.9185906 +1  -36.9529901 +1     7     3     1
  O     1.23093430 +1  115.8197928 +1 -150.7647395 +1    10     7     3
  C     1.25582693 +1  121.7122388 +1  -85.9476848 +1     5     1     2
  O     1.23377108 +1  125.8424031 +1  172.3219508 +1    12     5     1
  H     1.10569070 +1  113.6577272 +1  163.2741281 +1     8     3     1
  H     1.10593111 +1  113.7797401 +1  161.7401673 +1     9     2     1
  C     1.25813628 +1  115.7632969 +1  -26.6969715 +1     4     1     2
  O     1.23393412 +1  125.8494552 +1 -174.0232576 +1    16     4     1
  C     1.25684511 +1  122.4924872 +1   -6.1862342 +1     6     1     2
  O     1.23449682 +1  125.4253716 +1  169.8455128 +1    18     6     1
  H     1.11307684 +1  109.2144955 +1  120.0352373 +1     8     3    14
  H     1.11272943 +1  109.1782744 +1  120.1756750 +1     9     2    15
  C     1.46779101 +1  104.0005785 +1  122.5251233 +1     2     1     9
  C     1.46787913 +1  104.4128413 +1  123.2529527 +1     3     1     8
  C     1.46521293 +1   97.1942841 +1  116.1226316 +1     2     1    22
  O     1.26703701 +1  119.0545366 +1  177.4224353 +1    10     7    11
  H     1.10899912 +1  111.7462009 +1   90.7388530 +1    22     2     1
  H     1.10119217 +1  114.3858330 +1  122.1198802 +1    22     2    26
  H     1.10074209 +1  114.3663544 +1 -146.3494746 +1    23     3     1
  H     1.10752994 +1  112.0612873 +1 -122.4486690 +1    23     3    28
  H     1.11169874 +1  110.7800308 +1   75.9658040 +1    24     2     1
  H     1.10008122 +1  114.7572393 +1  123.1298720 +1    24     2    30
  H     1.11287834 +1  110.8063489 +1  115.1270232 +1     7     3    10
  H     1.10037506 +1  114.7799252 +1  123.0345554 +1     7     3    32