PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

cyclopentadiene chromium tricarbonyl r   3149 Cyclobutadiene chromium tricarbonyl (Geo)

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    #  Species Formula
  3139 Dibenzene chromiumC12H12Cr
  3140 Cr(II)(NH3)6H18N6Cr
  3141 Cr(II)(NH3)6 (Geo)H18N6Cr
  3142 Cr(III)N6 (SUKFEJ) (Geo)C12H30N6Cr
  3143 Cr(III)N6(3+) (SUKFEJ)C12H30N6Cr
  3144 Cr(III)N6(0) (BGUCRM) (Geo)C6H18N15Cr
  3145 Dimethyl chromium(VI) dioxide (Geo)C2H6O2Cr
  3146 Chromium(VI) trioxideO3Cr
  3147 Chromium(VI) trioxide (Geo)O3Cr
  3148 Chromium(V) trioxide, anionO3Cr
  3149 Cyclobutadiene chromium tricarbonyl (Geo) C8H5O3Cr
  3150 (C6H6)Cr(CO)3 (Geo)C9H6O3Cr
  3151 Cr(CO)3(C6H6)C9H6O3Cr
  3152 Cr(CO)3(C6H5CH3)C10H8O3Cr
  3153 Cr(CO)3(C7H8)C10H8O3Cr
  3154 1,3,5-Trimethylbenzene chromium tricarbonylC12H12O3Cr
  3155 Cr(CO)3(C10H8)C13H8O3Cr
  3156 Hexamethylbenzene chromium tricarbonylC15H18O3Cr
  3157 Cr(CO)3(C6H5-NMe2)C11H11NO3Cr
  3158 CrO4, anionO4Cr
  3159 Chromate ion (Geo)O4Cr


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.
  
 UHF PM7
Cyclobutadiene chromium tricarbonyl
 <Cr-C(C=O)> <><> <><><> <C-O><><> <><><> <><><> <Cr-C(C4H4)> GR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.85600000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.95776386 +1   86.6171363 +1    0.0000000 +0     1     2     0
  C     1.94685807 +1   92.2744298 +1  -86.2758186 +1     1     2     3
  O     1.14936500 +1  132.7901944 +1  176.0033430 +1     2     3     1
  O     1.15650852 +1  137.7269722 +1 -173.9773718 +1     3     2     1
  O     1.15963674 +1  140.6694390 +1  177.9067238 +1     4     2     1
  C     2.23500000 +1  117.0462534 +1 -123.2638075 +1     1     2     4
  C     1.44141635 +1   76.0422449 +1  177.9292206 +1     8     1     2
  C     1.41533399 +1  107.6579408 +1   63.2924373 +1     9     8     1
  C     1.45321512 +1  108.1497415 +1    3.0574995 +1    10     9     8
  C     1.41839337 +1  108.1312431 +1    0.4137676 +1    11    10     9
  H     1.07577176 +1  126.1884482 +1 -123.5325975 +1     8     1     9
  H     1.07360336 +1  124.6401203 +1  168.9506498 +1    11    10    12
  H     1.07468721 +1  125.4444345 +1  174.6844721 +1     9     8    10
  H     1.07294882 +1  126.3699403 +1  169.9622764 +1    10     9    11
  H     1.07500510 +1  126.6296076 +1  170.1830942 +1    12    11    10