Accuracy

cyclopentadiene chromium tricarbonyl r   3148 Cyclobutadiene chromium tricarbonyl (Geo)

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    #  Species Formula
  3138 Dibenzene chromiumC12H12Cr
  3139 Cr(II)(NH3)6H18N6Cr
  3140 Cr(II)(NH3)6 (Geo)H18N6Cr
  3141 Cr(III)N6 (SUKFEJ) (Geo)C12H30N6Cr
  3142 Cr(III)N6(3+) (SUKFEJ)C12H30N6Cr
  3143 Cr(III)N6(0) (BGUCRM) (Geo)C6H18N15Cr
  3144 Dimethyl chromium(VI) dioxide (Geo)C2H6O2Cr
  3145 Chromium(VI) trioxideO3Cr
  3146 Chromium(VI) trioxide (Geo)O3Cr
  3147 Chromium(V) trioxide, anionO3Cr
  3148 Cyclobutadiene chromium tricarbonyl (Geo) C8H5O3Cr
  3149 (C6H6)Cr(CO)3 (Geo)C9H6O3Cr
  3150 Cr(CO)3(C6H6)C9H6O3Cr
  3151 Cr(CO)3(C6H5CH3)C10H8O3Cr
  3152 Cr(CO)3(C7H8)C10H8O3Cr
  3153 1,3,5-Trimethylbenzene chromium tricarbonylC12H12O3Cr
  3154 Cr(CO)3(C10H8)C13H8O3Cr
  3155 Hexamethylbenzene chromium tricarbonylC15H18O3Cr
  3156 Cr(CO)3(C6H5-NMe2)C11H11NO3Cr
  3157 CrO4, anionO4Cr
  3158 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