Accuracy

Cr(III)O6 (AMOXCR)   3183 Cr(III)O6 (AMOXCR)

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    #  Species Formula
  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
  3181 Cr(III)O6 (KOXACR) (Geo)C4H4O10Cr
  3182 Cr(III)(ox)3 (Geo)C6O12Cr
  3183 Cr(III)O6 (AMOXCR) C6O12Cr
  3184 Cr(III)O6 (AMOXCR) (Geo)C6O12Cr
  3185 Chromium(I) fluorideFCr
  3186 Chromium(I) fluoride (Geo)FCr
  3187 Chromium difluorideF2Cr
  3188 Chromium(VI) difluoride dioxideO2F2Cr
  3189 Chromium dioxide difluoride (Geo)O2F2Cr
  3190 Cr(III)N2F2O2 (BUTDAV)C2H12N2O2F2Cr
  3191 Cr(III)N2F2O2 (BUTDAV) (Geo)C2H12N2O2F2Cr
  3192 CrF4N2 (DIYFEW) (Geo)C2H8N2F4Cr
  3193 CrF5, anionF5Cr


ΔHf: -547.4 kcal/mol,     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 QUARTET CHARGE=-3 PM7
Cr(III)O6 (AMOXCR)
 H=-547.4 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     2.57093794 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.22079416 +1   93.8549521 +1    0.0000000 +0     1     2     0
  O     2.22038452 +1   93.8576150 +1   -4.0376438 +1     2     1     3
  O     2.99322840 +1   57.3173037 +1 -127.0995870 +1     1     2     3
  O     2.57273250 +1   90.9153354 +1  -62.8643183 +1     5     1     2
  O     2.22092246 +1  174.9919940 +1 -158.3024768 +1     5     1     6
  O     2.22049662 +1   93.8185237 +1  176.2104561 +1     6     5     1
  O     2.99005133 +1   59.7218225 +1  175.0249260 +1     5     1     3
  C     1.22308072 +1   28.1569030 +1    1.8780998 +1     3     1     2
  C     1.27996074 +1   67.0596673 +1    0.8817666 +1     2     1     4
  C     1.28005655 +1  157.8787212 +1   49.3760574 +1     5     1     9
  C     1.27998821 +1   67.0383869 +1    1.2231140 +1     6     5     8
  O     2.57393132 +1   91.0389012 +1   51.0088173 +1     9     5     1
  O     2.22021591 +1   93.8019063 +1 -179.1170387 +1     9    14     5
  O     2.22043164 +1   93.8265223 +1  175.3845952 +1    14     9     5
  C     1.28001234 +1  157.9537857 +1 -107.3502291 +1     9     5    12
  C     1.22290686 +1   28.1774521 +1    1.5163174 +1    16    14     9
 Cr     1.99023293 +1   49.7271113 +1 -177.0451271 +1    14     9    16