Accuracy

Cr(III)Br3N3 (MAMLER)   4367 Cr(III)Br3N3 (MAMLER)

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    #  Species Formula
  4357 Phosphorus tribromidePBr3
  4358 Phosphorus oxybromideOPBr3
  4359 Phosphorus oxybromide (Geo)OPBr3
  4360 Phosphorus thiobromidePSBr3
  4361 Phosphorus thiotribromide (Geo)PSBr3
  4362 Scandium tribromideScBr3
  4363 Scandium(III) tribromide (Geo)ScBr3
  4364 Titanium tribromideTiBr3
  4365 Vanadium(III) tribromideVBr3
  4366 Vanadium(III) tribromide (Geo)VBr3
  4367 Cr(III)Br3N3 (MAMLER) C6H15N3CrBr3
  4368 Cr(III)Br3N3(0) (MAMLER) (Geo)C6H15N3CrBr3
  4369 Mn(CO)4CBr (Al) (CMNCXA10) (Geo)C6H3O5AlMnBr3
  4370 Copper(II) tribromide, anionCuBr3
  4371 Copper(II) tribromide, anion (Geo)CuBr3
  4372 Gallium tribromideGaBr3
  4373 Gallium tribromide-ammonia (Geo)H3NGaBr3
  4374 Tribromomethylgermane (Geo)CH3GeBr3
  4375 TribromovinylgermaneC2H3GeBr3
  4376 Arsenic tribromideAsBr3
  4377 Arsenic tribromide (Geo)AsBr3


ΔHf: -50.6 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 QUARTET PM7
Cr(III)Br3N3 (MAMLER)
 H=-50.6 HR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.38795824 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.38743863 +1   96.4219676 +1    0.0000000 +0     1     2     0
  N     2.19140747 +1   97.6985920 +1  164.1517118 +1     1     2     3
  C     1.47024812 +1  131.0631977 +1   48.5327585 +1     4     1     2
  C     1.50674484 +1   92.3147646 +1 -125.0771650 +1     4     1     5
  N     1.50591606 +1  102.2224584 +1  -25.4109647 +1     6     4     1
  C     1.47010805 +1  114.0801180 +1  162.6730495 +1     7     6     4
  C     1.50591806 +1  109.6178613 +1  129.3956130 +1     7     6     8
  H     1.09986645 +1  113.9723115 +1  179.3167964 +1     5     4     1
  H     1.11088211 +1  109.2348534 +1 -122.2702294 +1     5     4    10
  H     1.12208470 +1  109.6968240 +1  116.4021512 +1     6     4     7
  H     1.11307566 +1  113.1867957 +1  121.5227248 +1     6     4    12
  H     1.10008165 +1  113.9243094 +1   61.5145963 +1     8     7     6
  H     1.11113223 +1  109.1795871 +1 -122.0846685 +1     8     7    14
  H     1.11007861 +1  109.4701418 +1 -115.3801960 +1     8     7    15
  H     1.11348220 +1  113.1976567 +1  -54.0356149 +1     9     7     6
  H     1.12209293 +1  109.7909509 +1 -121.6441286 +1     9     7    17
 Br     2.38785203 +1   96.3144082 +1   98.7425510 +1     1     2     4
  H     1.11045635 +1  109.3556194 +1 -115.2941425 +1     5     4    11
  N     1.50631091 +1  102.1967883 +1 -116.3489274 +1     9     7    18
  C     1.50599956 +1   92.2780791 +1 -109.7966407 +1     4     1     6
  H     1.12226457 +1  109.7022910 +1  -90.8980463 +1    22     4     1
  H     1.11316910 +1  113.2742624 +1 -121.5102390 +1    22     4    23
  C     1.47008134 +1  114.0443232 +1  162.7329587 +1    21     9     7
  H     1.09999962 +1  113.9374916 +1   61.6108184 +1    25    21     9
  H     1.11024560 +1  109.4482832 +1  122.5102059 +1    25    21    26
  H     1.11111209 +1  109.1865753 +1  115.3499799 +1    25    21    27