Accuracy

Ni(II)S3N2Br(plus) (BRUCUB)   4234 Ni(II)S3N2Br(+) (BRUCUB)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  4224 Co(III)N4BrO (BUKPIG)C4H8N4O5CoBr
  4225 Methyl cobalt oxide fluoride bromide (Geo)CH3OFCoBr
  4226 Cobalt PH2 NH2 S Br (Geo)H4NPSCoBr
  4227 Nickel(I) bromide (Geo)NiBr
  4228 Nickel(I) bromideNiBr
  4229 Methyl nickel(II) bromideCH3NiBr
  4230 Methyl nickel(II) bromide (Geo)CH3NiBr
  4231 Nickel SH Br (Geo)HSNiBr
  4232 Nickel PH2 NH2 SH Br (Geo)H5NPSNiBr
  4233 Ni(II)S3N2Br(+) (BRUCUB) (Geo)C8H20N2S3NiBr
  4234 Ni(II)S3N2Br(+) (BRUCUB) C8H20N2S3NiBr
  4235 Copper(I) bromideCuBr
  4236 Copper(I) bromide (Geo)CuBr
  4237 Copper(III) oxide bromideOCuBr
  4238 Copper(III) oxide bromide (Geo)OCuBr
  4239 Cu(II)S3N2Br(+) (BRUCUA) (Geo)C8H20N2S3CuBr
  4240 Cu(II)S3N2Br(+) (BRUCUA)C8H20N2S3CuBr
  4241 Zn(II)N4Br(+) (DAEAZN) (Geo)C12H30N4ZnBr
  4242 Zn(II)N4Br(+) (DAEAZN)C12H30N4ZnBr
  4243 Gallium bromide (Geo)GaBr
  4244 Gallium bromideGaBr


ΔHf: 75.1 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.
  
 CHARGE=1 UHF TRIPLET PM7
Ni(II)S3N2Br(+) (BRUCUB)
 H=75.1 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.32446097 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.12393814 +1   87.9962751 +1    0.0000000 +0     1     2     0
  S     2.33507918 +1   95.0505841 +1  -84.0843318 +1     1     2     3
  S     2.38863390 +1   86.5719058 +1 -178.8358619 +1     1     4     2
  C     1.84786775 +1  107.4362723 +1 -170.8705636 +1     4     1     2
  C     1.51608352 +1  115.1419237 +1  -28.7366183 +1     6     4     1
  S     2.33652033 +1   94.3604544 +1  176.4298140 +1     1     2     3
  C     1.84821890 +1  106.7998076 +1  170.7650846 +1     5     1     3
  C     2.80997203 +1   74.0874168 +1  -94.8972288 +1     8     1     2
  C     1.52784060 +1   37.2614763 +1  150.3878180 +1    10     8     1
  C     1.51612569 +1  114.8266676 +1   24.5972458 +1     9     5     1
  H     1.04314940 +1  104.0364805 +1    7.1826976 +1     3     1     2
  H     1.03226667 +1  113.5123508 +1  113.5504805 +1     3     1    13
  H     2.17169674 +1  143.3752013 +1  143.7971181 +1     3     1    14
  H     1.77777126 +1   65.0351858 +1  -67.2482388 +1    15     3     1
  H     2.46724871 +1  122.2705728 +1  -94.5041174 +1     4     1     6
  H     1.76936720 +1   66.5099695 +1  -69.3158829 +1    17     4     1
  H     1.11073257 +1  109.5119101 +1 -124.6755807 +1     6     4     7
  H     1.11072608 +1  105.6157367 +1 -111.9370927 +1     6     4    19
  H     1.11155524 +1  111.2699998 +1  -84.5982274 +1     7     6     4
  H     1.11017706 +1  110.3457198 +1 -115.5880282 +1     7     6    21
  H     2.07643797 +1  104.6043568 +1 -156.7157221 +1    10     8    11
  H     1.64642756 +1   66.8248090 +1   75.1924460 +1    23    10     8
  H     1.11022599 +1  109.6379347 +1  124.8809214 +1     9     5    12
  H     1.11152664 +1  105.6491697 +1  112.1174373 +1     9     5    25
  H     1.11190417 +1  100.0126863 +1  -91.1238337 +1    10     8    23
  H     1.11756851 +1  144.7671873 +1 -136.8069808 +1    10     8    27
  H     1.11522891 +1  110.8219189 +1 -117.9471496 +1    11    10     8
  H     1.10601222 +1  110.8698177 +1 -116.9247503 +1    11    10    29
  H     1.11064876 +1  111.4174184 +1   85.0688424 +1    12     9     5
  H     1.11054950 +1  110.1093452 +1  115.4004350 +1    12     9    31
  C     1.11748626 +1   40.5464218 +1   35.8077105 +1    15     3    16
  N     1.03209647 +1   43.6614250 +1  -37.0981492 +1    23    10    24
  C     1.10600774 +1   44.1771740 +1   37.2263499 +1    17     4    18