Accuracy

zn(ii)n4br(plus) (daeazn)   4242 Zn(II)N4Br(+) (DAEAZN)

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

   

    #  Species Formula
  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
  4245 Germanium bromideGeBr
  4246 BromogermaneH3GeBr
  4247 Bromogermane (Geo)H3GeBr
  4248 Bromotrimethylgermane (Geo)C3H9GeBr
  4249 TrimethylbromogermaneC3H9GeBr
  4250 GeO3Br (BUWCUR) (Geo)C6H12NO3GeBr
  4251 GeO3Br (BUWCUR)C6H12NO3GeBr
  4252 GeO4Br(-) (CUTLAE) (Geo)C12H8O4GeBr


ΔHf: 68.3 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 PM7
Zn(II)N4Br(+) (DAEAZN)
 H=68.3 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Zn     2.32592941 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.15356494 +1   97.2271127 +1    0.0000000 +0     2     1     0
  N     2.16618725 +1   82.7687674 +1 -179.9886912 +1     2     3     1
  C     1.49307432 +1  110.0873184 +1  -75.6748287 +1     3     2     1
  N     2.15366418 +1   97.2454882 +1  120.0195099 +1     2     1     3
  N     2.15371773 +1   97.2375047 +1  119.9935809 +1     2     1     6
  C     1.49495306 +1  108.4298707 +1  107.7964266 +1     4     2     3
  C     1.49506381 +1  108.3978498 +1  120.0116991 +1     4     2     8
  C     1.50003295 +1  107.6423289 +1  164.9664180 +1     6     2     1
  C     1.49416410 +1  113.2687213 +1 -119.7313690 +1     6     2    10
  C     1.49315284 +1  110.0570911 +1 -120.8462981 +1     6     2    11
  C     1.50006610 +1  107.6152569 +1  164.9526645 +1     7     2     1
  C     1.49417941 +1  113.2787551 +1 -119.7256257 +1     7     2    13
  C     1.49312489 +1  110.1018495 +1 -120.8772299 +1     7     2    14
  H     2.17680410 +1  134.2265506 +1  133.5160010 +1     4     2     9
  H     1.77628047 +1   64.7035603 +1  -63.5157613 +1    16     4     2
  H     2.13991576 +1  101.0665256 +1 -149.1191772 +1     3     2     5
  H     1.77765068 +1   66.8704129 +1  140.4808269 +1    18     3     2
  H     2.14370699 +1   93.8835038 +1  -68.0179213 +1     3     2    18
  H     1.78858717 +1   66.5894230 +1 -165.9595531 +1    20     3     2
  H     1.78153306 +1   59.6391701 +1   74.3709781 +1    21    20     3
  H     1.10344712 +1  113.2724497 +1 -179.6702537 +1     5     3     2
  H     1.10882144 +1  109.3300886 +1 -119.5653403 +1     5     3    23
  H     1.09999341 +1  110.7455316 +1 -118.9569606 +1     5     3    24
  H     1.11369814 +1  109.5572528 +1  -83.5443492 +1     8     4     2
  H     1.11285681 +1  112.3077766 +1 -117.3391750 +1     8     4    26
  H     1.11287921 +1  112.2842082 +1  159.0897413 +1     9     4     2
  H     1.11366228 +1  109.5581822 +1  117.3688693 +1     9     4    28
  H     1.11368438 +1  112.1410148 +1  161.7020041 +1    10     6     2
  H     1.11321624 +1  109.0194344 +1  117.0120103 +1    10     6    30
  H     1.10180409 +1  113.3033218 +1  172.6285912 +1    11     6     2
  H     1.10906727 +1  110.1547531 +1  120.2847404 +1    11     6    32
  H     1.10132235 +1  110.3507490 +1  117.7373153 +1    11     6    33
  H     1.10340512 +1  113.2632475 +1 -179.7988122 +1    12     6     2
  H     1.10006233 +1  110.7344365 +1  121.4638920 +1    12     6    35
  H     1.10881224 +1  109.3381317 +1  118.9274763 +1    12     6    36
  H     1.11329230 +1  109.0073519 +1  -81.3535894 +1    13     7     2
  H     1.11372449 +1  112.1520834 +1 -116.9309835 +1    13     7    38
  H     1.10134477 +1  110.3674436 +1   50.7430915 +1    14     7     2
  H     1.10902393 +1  110.1266862 +1 -117.7474067 +1    14     7    40
  H     1.10181644 +1  113.3118764 +1 -120.2767366 +1    14     7    41
  H     1.10002165 +1  110.7346309 +1  -58.2915877 +1    15     7     2
  H     1.10881799 +1  109.3395389 +1  118.9545775 +1    15     7    43
  H     1.10340828 +1  113.2678308 +1  119.5470512 +1    15     7    44
  C     1.11366484 +1   37.0659374 +1   37.6907288 +1    17    16     4
  C     1.11337126 +1   41.4961725 +1  -34.2012617 +1    18     3    19
  C     1.10910323 +1   36.1818036 +1  -37.7440955 +1    22    21    20