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

cr(no)4r   3168 Cr(NO)4 (Geo)

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    #  Species Formula
  3158 CrO4, anionO4Cr
  3159 Chromate ion (Geo)O4Cr
  3160 Cr(CO)4, anionC4O4Cr
  3161 Cr(CO)3(C6H5-CHO)C10H6O4Cr
  3162 Cr(CO)3(Ph-O-Me)C10H8O4Cr
  3163 Cr(CO)4(C7)C11H8O4Cr
  3164 Cr(O-t-butyl)4C16H36O4Cr
  3165 Cr(CO)4(Py)2C14H10N2O4Cr
  3166 Cr(CO)4(Piperidine)2C14H20N2O4Cr
  3167 Cr(NO)4N4O4Cr
  3168 Cr(NO)4 (Geo) N4O4Cr
  3169 Cr(CO)5C5O5Cr
  3170 Cr(CO)5(Py)C10H5NO5Cr
  3171 Cr(CO)5(Piperidine)C10H10NO5Cr
  3172 Cr(III)(H2O)6 (3+) (TAPBUH) (Geo)H12O6Cr
  3173 Cr(II)(H2O)6H12O6Cr
  3174 Cr(II)(H2O)6 (Geo)H12O6Cr
  3175 Chromium hexacarbonylC6O6Cr
  3176 Chromium hexacarbonyl (Geo)C6O6Cr
  3177 Cr(III)O3(1+) (BAPWIZ) (Geo)C10H18O6Cr
  3178 Cr(III)O6(1+) (ATOLAW) (Geo)C14H14O6Cr


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.
  
 PULAY PM7
Cr(NO)4
 <Cr-N> <><> <><><> <><><> <N-O> GR=PW91D
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cr     1.74652000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.69944624 +1   97.4410572 +1    0.0000000 +0     2     1     0
  N     1.69759567 +1  138.8081400 +1 -109.8184152 +1     2     1     3
  N     1.69699674 +1   97.7061644 +1 -110.5702556 +1     2     1     4
  O     1.18427800 +1  140.0485976 +1 -170.6136168 +1     3     1     2
  O     1.18730634 +1  141.3697857 +1 -170.7773358 +1     1     3     2
  O     1.19211870 +1  140.1669118 +1  170.7170335 +1     5     1     2
  O     1.19167484 +1  153.7210874 +1  179.9095667 +1     4     1     2