Accuracy

Cr(III)O3(1plus) (BAPWIZ) r   3176 Cr(III)O3(1+) (BAPWIZ) (Geo)

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    #  Species Formula
  3166 Cr(NO)4N4O4Cr
  3167 Cr(NO)4 (Geo)N4O4Cr
  3168 Cr(CO)5C5O5Cr
  3169 Cr(CO)5(Py)C10H5NO5Cr
  3170 Cr(CO)5(Piperidine)C10H10NO5Cr
  3171 Cr(III)(H2O)6 (3+) (TAPBUH) (Geo)H12O6Cr
  3172 Cr(II)(H2O)6H12O6Cr
  3173 Cr(II)(H2O)6 (Geo)H12O6Cr
  3174 Chromium hexacarbonylC6O6Cr
  3175 Chromium hexacarbonyl (Geo)C6O6Cr
  3176 Cr(III)O3(1+) (BAPWIZ) (Geo) C10H18O6Cr
  3177 Cr(III)O6(1+) (ATOLAW) (Geo)C14H14O6Cr
  3178 Cr(III)O6 (ACACCR) (Geo)C15H21O6Cr
  3179 Chromium(III) EDTA (Geo)C10H12N2O8Cr
  3180 Cr(III)O6 (KOXACR)C4H4O10Cr
  3181 Cr(III)O6 (KOXACR) (Geo)C4H4O10Cr
  3182 Cr(III)(ox)3 (Geo)C6O12Cr
  3183 Cr(III)O6 (AMOXCR)C6O12Cr
  3184 Cr(III)O6 (AMOXCR) (Geo)C6O12Cr
  3185 Chromium(I) fluorideFCr
  3186 Chromium(I) fluoride (Geo)FCr


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 RELSCF=10 PM7
Cr(III)O3(1+) (BAPWIZ)
 <Cr-O> GR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.94000500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     1.90848221 +1   89.0927543 +1    0.0000000 +0     1     2     0
  O     1.91724324 +1   94.9347328 +1  175.2226299 +1     1     2     3
  O     1.88826149 +1   91.3340696 +1   89.2763538 +1     1     2     4
  O     2.10432265 +1   91.5826093 +1 -179.0569987 +1     1     2     5
  O     2.09939171 +1   85.1597508 +1  179.1525113 +1     1     6     2
  C     2.32763766 +1  162.5785079 +1   35.8541080 +1     2     1     3
  C     1.27287114 +1  128.3115584 +1  -19.1225744 +1     2     1     8
  C     1.39858260 +1  122.9620972 +1  -10.3709103 +1     9     2     1
  C     1.27642552 +1  129.2424491 +1  -20.1218901 +1     3     1     2
  C     1.48822791 +1  115.1470713 +1 -164.5735480 +1    11     3     1
  C     2.33645255 +1  161.5085629 +1   46.0710665 +1     4     1     2
  C     1.27411568 +1  128.9230864 +1   25.9007860 +1     4     1    13
  C     1.40004116 +1  122.0686385 +1   15.1089050 +1    14     4     1
  C     1.27873808 +1  129.6471072 +1  -76.8708167 +1     5     1     2
  C     1.48761003 +1  114.4892404 +1  168.0095497 +1    16     5     1
  H     1.10372809 +1  120.4157106 +1   53.3902297 +1     8     2     1
  H     1.10326440 +1  126.3762277 +1 -148.5737323 +1     8     2    18
  H     1.10418246 +1   82.4004087 +1 -106.1036792 +1     8     2    19
  H     1.09146846 +1  117.5376497 +1  179.3259555 +1    10     9     2
  H     1.10459394 +1  111.0197328 +1  114.7729986 +1    12    11     3
  H     1.10335106 +1  112.2399258 +1 -119.6632481 +1    12    11    22
  H     1.10292505 +1  111.9166870 +1 -121.0078181 +1    12    11    23
  H     1.10358485 +1   83.0989778 +1 -153.3530632 +1    13     4     1
  H     1.10523148 +1  117.3486505 +1  105.3467694 +1    13     4    25
  H     1.10248493 +1  129.1620022 +1  147.4775443 +1    13     4    26
  H     1.10379189 +1  111.3951006 +1 -119.8915188 +1    17    16     5
  H     1.10403138 +1  111.6059530 +1 -119.4167205 +1    17    16    28
  H     0.97368759 +1  122.9982343 +1   66.8429063 +1     6     1     2
  H     0.97128959 +1  126.7216918 +1 -156.7515918 +1     6     1    30
  H     0.97419800 +1  122.8380422 +1  156.0215238 +1     7     1     4
  H     0.97140147 +1  126.7494277 +1 -156.3323234 +1     7     1    32
  H     1.10435592 +1  112.1652238 +1 -120.3793056 +1    17    16    29
  H     1.09119959 +1  117.7342976 +1  178.3690420 +1    15    14     4