Accuracy

Cu(II)N2Br2 (BTMECU)   4330 Cu(II)N2Br2 (BTMECU)

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    #  Species Formula
  4320 Nickel dibromide (Geo)NiBr2
  4321 Nickel(IV) oxide dibromideONiBr2
  4322 Nickel(IV) oxide dibromide (Geo)ONiBr2
  4323 Ni 2O and 2Br (Geo)C3H8O2NiBr2
  4324 cis (Me2S)2NiBr2 (Geo)C4H12S2NiBr2
  4325 cis (Me2S)2NiBr2C4H12S2NiBr2
  4326 trans (Me2S)2NiBr2 (Geo)C4H12S2NiBr2
  4327 trans (Me2S)2NiBr2C4H12S2NiBr2
  4328 Ni 2S and 2Br (Geo)C7H16S2NiBr2
  4329 Cu(II)N2Br2 (BTMECU) (Geo)C6H16N2CuBr2
  4330 Cu(II)N2Br2 (BTMECU) C6H16N2CuBr2
  4331 Cu(II)N2Br2 (BAEPYC) (Geo)C7H10N2CuBr2
  4332 Cu(II)N2Br2 (BAEPYC)C7H10N2CuBr2
  4333 Cu(II)N3Br2 (BAZNCU) (Geo)C6H15N3CuBr2
  4334 Cu(II)N3Br2 (BAZNCU)C6H15N3CuBr2
  4335 Cu(III)Br2(Me2N-CSS) (Geo)C3H6NS2CuBr2
  4336 Zinc dibromideZnBr2
  4337 Zinc dibromide (Geo)ZnBr2
  4338 Zn(II)N2Br2 (CAHGIB) (Geo)C5H14N2ZnBr2
  4339 Zn(II)N2Br2 (CAHGIB)C5H14N2ZnBr2
  4340 Zn(II)O2Br2 (CARYUP) (Geo)H4O2ZnBr2


ΔHf: -38.9 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 RELSCF=50 PM7
Cu(II)N2Br2 (BTMECU)
 H=-38.9 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cu     2.69852973 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.62774965 +1   60.8744720 +1    0.0000000 +0     2     1     0
  N     1.99179826 +1   99.8592298 +1  100.6087872 +1     2     1     3
  N     2.00432652 +1  165.7726620 +1 -124.6552820 +1     2     1     4
  C     1.48709741 +1  106.4621810 +1   80.2711538 +1     4     2     1
  C     1.48565924 +1  114.1447713 +1 -120.5574885 +1     4     2     6
  C     1.48482234 +1  110.0592456 +1  138.7318241 +1     5     2     4
  C     1.48441700 +1  111.2841779 +1  121.6686518 +1     5     2     8
  H     2.13729287 +1  104.1850818 +1  -90.5419351 +1     4     2     7
  H     1.77314043 +1   67.0092659 +1 -134.4888313 +1    10     4     2
  H     2.17896392 +1  131.9148550 +1  109.9338876 +1     5     2     9
  H     1.77505028 +1   64.4431296 +1   55.7318356 +1    12     5     2
  H     1.10075948 +1  110.2954252 +1   57.6211680 +1     6     4     2
  H     1.09936434 +1  114.0599898 +1  121.6808792 +1     6     4    14
  H     1.10754113 +1  108.9209859 +1  119.9708524 +1     6     4    15
  H     1.10488818 +1  110.0629053 +1  -57.1813527 +1     7     4     2
  H     1.09789907 +1  113.7850573 +1 -121.8575155 +1     7     4    17
  H     1.10647617 +1  109.9907534 +1 -121.1199869 +1     7     4    18
  H     1.09945183 +1  114.0810753 +1 -176.3849198 +1     8     5     2
  H     1.10261226 +1  110.0435835 +1  121.5677686 +1     8     5    20
  H     1.10607186 +1  109.1683314 +1  117.9806207 +1     8     5    21
  H     1.09842680 +1  114.0063493 +1  176.7934043 +1     9     5     2
  H     1.10453899 +1  109.9764228 +1 -121.5840062 +1     9     5    23
  H     1.10618920 +1  109.5531060 +1 -117.2331978 +1     9     5    24
  C     1.10747163 +1   37.1412456 +1   37.5160286 +1    11    10     4
  C     1.10802698 +1   39.1133727 +1  -35.3286964 +1    12     5    13