Accuracy

cr(co)5(piperidine)   3170 Cr(CO)5(Piperidine)

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    #  Species Formula
  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
  3180 Cr(III)O6 (KOXACR)C4H4O10Cr


ΔHf: -200.0 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.
  
 UHF PULAY PM7
Cr(CO)5(Piperidine)
 H=-200.0 HR=NIST
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.47829516 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54278053 +1  111.5898416 +1    0.0000000 +0     2     1     0
  C     1.53229028 +1  110.5246378 +1  -57.8239927 +1     3     2     1
  C     1.53213279 +1  109.9948257 +1   52.8483783 +1     4     3     2
  C     1.47863571 +1  108.1227974 +1   61.4397449 +1     1     2     3
 Cr     1.93525486 +1  125.9821432 +1 -115.5443862 +1     1     2     3
  C     2.01783511 +1   90.6966344 +1   43.4304513 +1     7     1     2
  C     1.97239180 +1  179.7467620 +1   40.8238341 +1     7     1     2
  C     2.01635387 +1   91.5287857 +1 -136.7810090 +1     7     1     2
  C     2.01728562 +1   90.8790676 +1  134.1369874 +1     7     1     2
  C     2.01634138 +1   91.4388069 +1  -45.6422100 +1     7     1     2
  O     1.15701928 +1  179.7701190 +1  -15.4914661 +1    11     7     1
  O     1.16284166 +1  179.6540996 +1  133.1615862 +1     9     7    11
  O     1.15710323 +1  179.4051851 +1   94.2216977 +1    12     7     1
  O     1.15692105 +1  179.6873662 +1 -152.4676333 +1    10     7     1
  O     1.15697920 +1  179.5992163 +1   39.5710011 +1     8     7     1
  H     1.11378178 +1  110.0747218 +1  -60.5188210 +1     2     1     6
  H     1.11230496 +1  109.7514260 +1 -176.9292909 +1     2     1     6
  H     1.10454939 +1  109.9283143 +1  179.9570769 +1     3     2     1
  H     1.10681193 +1  109.6893376 +1   63.6828505 +1     3     2     1
  H     1.10611718 +1  110.2603695 +1  -68.9789727 +1     4     3     2
  H     1.10623711 +1  110.2076768 +1  174.6014010 +1     4     3     2
  H     1.10435028 +1  110.5642224 +1 -175.3178749 +1     5     4     3
  H     1.10661077 +1  110.1212892 +1   67.7630229 +1     5     4     3
  H     1.11190664 +1  109.7571339 +1  176.1984551 +1     6     1     2
  H     1.11350852 +1  110.2283493 +1   59.6740173 +1     6     1     2