Accuracy

Cr(CO)4ClMe (CATYOL)   3205 Cr(CO)4ClMe (CATYOL)

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    #  Species Formula
  3195 Cr(III)F5OH2OF5Cr
  3196 Chromium(IV) hexafluoride (Geo)F6Cr
  3197 Chromium(III) hexafluorideF6Cr
  3198 NaCrO4(-)O4NaCr
  3199 Cr(PF3)6F18P6Cr
  3200 Cr(II)S2P4(0) (JIYDOK) (Geo)C12H34P4S2Cr
  3201 Cr(II)S4 (CUWLIP)C4H8S4Cr
  3202 Cr(II)S4(2-) (CUWLIP) (Geo)C4H8S4Cr
  3203 Chromium(I) chlorideClCr
  3204 Chromium(I) chloride (Geo)ClCr
  3205 Cr(CO)4ClMe (CATYOL) C6H3O4ClCr
  3206 Cr(CO)4ClMe (CATYOL) (Geo)C6H3O4ClCr
  3207 Chromium dichlorideCl2Cr
  3208 CrCpCl2O (AFEHIC)C10H15OCl2Cr
  3209 CrCpCl2O (AFEHIC) (Geo)C10H15OCl2Cr
  3210 Chromium dioxide dichlorideO2Cl2Cr
  3211 Chromium(VI) dichloride dioxideO2Cl2Cr
  3212 Chromium(VI) dichloride dioxide (Geo)O2Cl2Cr
  3213 CrN3Cl3 (AMZCCR) (Geo)C4H13N3Cl3Cr
  3214 CrN3Cl3 (AMZCCR)C4H13N3Cl3Cr
  3215 Cr(II)Cl4 (BAHVIP)Cl4Cr


ΔHf: -134.9 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 PULAY PM7
Cr(CO)4ClMe (CATYOL)
 H=-134.9 HR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cl     2.28132534 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     3.20298700 +1   91.3707289 +1    0.0000000 +0     1     2     0
  O     3.20240796 +1   91.5085430 +1   90.0896070 +1     1     2     3
  O     3.20296065 +1   91.2942590 +1   90.0664292 +1     1     2     4
  O     3.20647537 +1   90.0641292 +1   89.9877680 +1     1     2     5
  C     1.14820435 +1   30.6471650 +1   -0.2163500 +1     3     2     1
  C     1.14814951 +1   30.7088668 +1   -0.0142155 +1     4     2     1
  C     1.14801131 +1   30.6656036 +1    0.1434043 +1     5     2     1
  C     1.14783324 +1   31.7699676 +1    0.1182047 +1     6     2     1
  C     1.65473022 +1   89.6551139 +1  179.9994529 +1     1     6     2
  C     1.45999937 +1  179.9407951 +1    3.2878835 +1    11     1    10
  H     1.10283605 +1  112.6884695 +1  151.8686625 +1    12    11    10
  H     1.10285893 +1  112.6825636 +1 -119.9831786 +1    12    11    13
  H     1.10280148 +1  112.6886110 +1 -120.0008317 +1    12    11    14