Accuracy

cr(co)5(py)   3169 Cr(CO)5(Py)

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    #  Species Formula
  3159 Cr(CO)4, anionC4O4Cr
  3160 Cr(CO)3(C6H5-CHO)C10H6O4Cr
  3161 Cr(CO)3(Ph-O-Me)C10H8O4Cr
  3162 Cr(CO)4(C7)C11H8O4Cr
  3163 Cr(O-t-butyl)4C16H36O4Cr
  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 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


ΔHf: -150.4 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.
  
 SHIFT=80 PULAY PM7
Cr(CO)5(Py)
 H=-150.4 HR=NIST
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.35845409 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39714988 +1  123.2410526 +1    0.0000000 +0     2     1     0
  C     1.39278324 +1  119.0322632 +1   -0.0202102 +1     3     2     1
  C     1.39305807 +1  118.6081239 +1   -0.0197591 +1     4     3     2
  C     1.35896172 +1  116.8501871 +1    0.0609796 +1     1     2     3
 Cr     2.25727030 +1  121.8037286 +1 -179.6490317 +1     1     2     3
  C     1.99931513 +1   90.6170136 +1   45.2038024 +1     7     1     2
 XX     1.22130700 +1  180.0000000 +0  161.3506930 +1     8     7     1
  C     1.99962805 +1   90.6593303 +1 -134.7683954 +1     7     1     2
  C     1.99949438 +1   90.6509349 +1  134.7075226 +1     7     1     2
  C     1.99931479 +1   90.6745527 +1  -45.2561032 +1     7     1     2
  O     1.15998327 +1  178.8651541 +1  170.5028026 +1    11     7     1
  O     1.15997524 +1  178.8287762 +1  151.6150412 +1    12     7     1
  O     1.15996912 +1  178.9507554 +1 -171.5219961 +1    10     7     1
  O     1.15999545 +1  178.9275188 +1 -173.5095153 +1     8     7     1
  C     1.88880374 +1  179.9716986 +1   64.4653838 +1     7     1     2
  O     1.17163263 +1  179.9965480 +1   73.9378139 +1    17     7    10
  H     1.09930272 +1  116.4070300 +1 -179.9715723 +1     2     1     6
  H     1.08902253 +1  120.1785696 +1  179.9946500 +1     3     2     1
  H     1.09036902 +1  120.7037556 +1  179.9763595 +1     4     3     2
  H     1.08904406 +1  120.7599265 +1 -179.9872311 +1     5     4     3
  H     1.09921979 +1  116.4276574 +1  179.9655320 +1     6     1     2