Accuracy

cr(co)5   3168 Cr(CO)5

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    #  Species Formula
  3158 Chromate ion (Geo)O4Cr
  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)5 C5O5Cr
  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


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=5 PULAY PM7
Cr(CO)5
 HR=NIST H=-150.4
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     2.00992438 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.01014098 +1   90.0269720 +1    0.0000000 +0     1     2     0
  C     2.00932176 +1  179.9184362 +1   35.9097220 +0     1     2     3
  C     2.00904234 +1   90.1156917 +1  179.7099546 +1     1     2     3
  C     1.85002007 +1   89.9914146 +1   89.8794223 +1     1     2     3
  O     1.15710065 +1  178.1395303 +1 -110.0193770 +1     2     1     3
  O     1.15706162 +1  178.0970310 +1    7.6527837 +1     4     1     6
  O     1.15727066 +1  178.0423145 +1  -96.3319194 +1     5     1     2
  O     1.15685276 +1  178.1599488 +1  108.3138244 +1     3     1     2
  O     1.17164144 +1  179.9884822 +1  128.6075163 +1     6     1     2