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

Chromium(III) EDTA r   3180 Chromium(III) EDTA (Geo)

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    #  Species Formula
  3170 Cr(CO)5(Py)C10H5NO5Cr
  3171 Cr(CO)5(Piperidine)C10H10NO5Cr
  3172 Cr(III)(H2O)6 (3+) (TAPBUH) (Geo)H12O6Cr
  3173 Cr(II)(H2O)6H12O6Cr
  3174 Cr(II)(H2O)6 (Geo)H12O6Cr
  3175 Chromium hexacarbonylC6O6Cr
  3176 Chromium hexacarbonyl (Geo)C6O6Cr
  3177 Cr(III)O3(1+) (BAPWIZ) (Geo)C10H18O6Cr
  3178 Cr(III)O6(1+) (ATOLAW) (Geo)C14H14O6Cr
  3179 Cr(III)O6 (ACACCR) (Geo)C15H21O6Cr
  3180 Chromium(III) EDTA (Geo) C10H12N2O8Cr
  3181 Cr(III)O6 (KOXACR)C4H4O10Cr
  3182 Cr(III)O6 (KOXACR) (Geo)C4H4O10Cr
  3183 Cr(III)(ox)3 (Geo)C6O12Cr
  3184 Cr(III)O6 (AMOXCR)C6O12Cr
  3185 Cr(III)O6 (AMOXCR) (Geo)C6O12Cr
  3186 Chromium(I) fluorideFCr
  3187 Chromium(I) fluoride (Geo)FCr
  3188 Chromium difluorideF2Cr
  3189 Chromium(VI) difluoride dioxideO2F2Cr
  3190 Chromium dioxide difluoride (Geo)O2F2Cr


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=-1 UHF QUARTET PM7
Chromium(III) EDTA
 <Cr-N> <> <N-Cr-N> <Cr-O> GR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.11977900 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.12318272 +1   86.4810360 +1    0.0000000 +0     1     2     0
  O     1.93920600 +1   79.6021346 +1  171.9192473 +1     1     2     3
  O     1.95997381 +1   89.6566265 +1  -91.4292256 +1     1     2     4
  O     1.96041723 +1   80.4776949 +1 -170.6170623 +1     1     2     5
  C     1.48464977 +1  103.5563654 +1 -134.9677449 +1     3     1     2
  C     1.49447458 +1  104.9695489 +1  120.8335359 +1     3     1     7
  C     1.49476119 +1  105.0316348 +1  -14.1784293 +1     2     1     3
  C     1.57720652 +1  106.8319968 +1  -39.7681801 +1     7     3     1
  O     1.21146826 +1  118.3852846 +1 -155.6547678 +1    10     7     3
  C     1.27737475 +1  121.0257481 +1  -88.6370205 +1     5     1     2
  O     1.21505821 +1  126.6067983 +1  165.6640968 +1    12     5     1
  H     1.10955411 +1  111.9525828 +1  160.7569470 +1     8     3     1
  H     1.10955488 +1  111.9428346 +1  160.8487646 +1     9     2     1
  C     1.28212156 +1  117.5344500 +1  -27.4001929 +1     4     1     2
  O     1.21149840 +1  127.1558964 +1 -171.8532902 +1    16     4     1
  C     1.27739906 +1  121.0304298 +1   -2.3392046 +1     6     1     2
  O     1.21504856 +1  126.6408026 +1  165.8546470 +1    18     6     1
  H     1.11678095 +1  109.4659538 +1  118.0891715 +1     8     3    14
  H     1.11680537 +1  109.4590396 +1  118.0594579 +1     9     2    15
  C     1.48917118 +1  109.4249453 +1  120.2234676 +1     2     1     9
  C     1.48901314 +1  109.3328705 +1  120.1783476 +1     3     1     8
  C     1.48488909 +1  103.5655358 +1  118.9843297 +1     2     1    22
  O     1.28241622 +1  114.4545160 +1  178.2648384 +1    10     7    11
  H     1.11368038 +1  111.1885827 +1   92.6659710 +1    22     2     1
  H     1.10409049 +1  113.2611563 +1  120.4833419 +1    22     2    26
  H     1.10411225 +1  113.2555706 +1 -146.8346183 +1    23     3     1
  H     1.11369428 +1  111.1750473 +1 -120.4458790 +1    23     3    28
  H     1.11523411 +1  111.5108831 +1   76.2605797 +1    24     2     1
  H     1.10275742 +1  113.7968982 +1  122.2795239 +1    24     2    30
  H     1.11522225 +1  111.5016445 +1  116.2221592 +1     7     3    10
  H     1.10280343 +1  113.7971603 +1  122.2559120 +1     7     3    32