Accuracy

chromium hexacarbonyl   3174 Chromium hexacarbonyl

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    #  Species Formula
  3164 Cr(CO)4(Py)2C14H10N2O4Cr
  3165 Cr(CO)4(Piperidine)2C14H20N2O4Cr
  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 hexacarbonyl C6O6Cr
  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


ΔHf: -217.1 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 RELSCF=100 SHIFT=80 SYMMETRY PULAY PM7
Chromium hexacarbonyl
 H=-217.1 HR=NIST
 
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.00324135 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.00324135 +0   90.0000000 +0    0.0000000 +0     1     2     0
  C     2.00324135 +0   90.0000000 +0  180.0000000 +0     1     2     3
  C     2.00324135 +0  180.0000000 +0    0.0000000 +0     1     2     3
  C     2.00324135 +0   90.0000000 +0   90.0000000 +0     1     2     3
  C     2.00324135 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  O     1.15719104 +1  180.0000000 +1    0.0000000 +1     2     1     3
  O     1.15719104 +1  180.0000000 +1    0.0000000 +1     4     1     2
  O     1.15719104 +1  180.0000000 +1    0.0000000 +1     5     1     3
  O     1.15719104 +1  180.0000000 +1    0.0000000 +1     6     1     3
  O     1.15719104 +1  180.0000000 +1    0.0000000 +1     7     1     3
  O     1.15719104 +1  180.0000000 +1    0.0000000 +1     3     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13