Accuracy

bi(iii)cn2br2 (bimhua)   8223 Bi(III)CN2Br2 (BIMHUA)

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    #  Species Formula
  8213 Bi(III)Cl4(-) (FERCBI10) (Geo)Cl4Bi
  8214 Bi(III)Cl4(-) (FERCBI10)Cl4Bi
  8215 BiCl4(-)Cl4Bi
  8216 BiCl4(-) (Geo)Cl4Bi
  8217 BiCl6(-)Cl6Bi
  8218 BiCl6(-) (Geo)Cl6Bi
  8219 Bi(III)Cl6(3-) (ACAYAF) (Geo)Cl6Bi
  8220 Bi(III)Cl6(3-) (ACAYAF)Cl6Bi
  8221 Bismuth selenideSeBi
  8222 Bi(III)CN2Br2 (BIMHUA) (Geo)C16H15N2Br2Bi
  8223 Bi(III)CN2Br2 (BIMHUA) C16H15N2Br2Bi
  8224 Bismuth tribromide (Geo)Br3Bi
  8225 Bismuth tribromideBr3Bi
  8226 Bi(III)S4Br3 (KIGDIN) (Geo)C8H20S4Br3Bi
  8227 Bi(III)S4Br3 (KIGDIN)C8H20S4Br3Bi
  8228 Bi(III)Br6(3-) (DEJLUZ) (Geo)Br6Bi
  8229 Bi(III)Br6(3-) (DEJLUZ)Br6Bi
  8230 Bi(III)Cl2I2(-) (JAJFEG) (Geo)Cl2I2Bi
  8231 Bi(III)Cl2I2(-) (JAJFEG)Cl2I2Bi
  8232 Bismuth triiodide (Geo)I3Bi
  8233 Bismuth triiodideI3Bi


ΔHf: 68.4 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.
  
 PM7
Bi(III)CN2Br2 (BIMHUA)
 H=68.4 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.77353668 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.46111918 +1   72.8647690 +1    0.0000000 +0     1     2     0
  C     2.30295608 +1   95.5197488 +1  -89.2010874 +1     1     2     3
  C     1.38855832 +1  119.1345317 +1  -20.2166235 +1     4     1     2
  H     1.09210988 +1  122.6676561 +1    2.8539759 +1     5     4     1
  C     1.39693900 +1  119.0753698 +1  179.6954884 +1     5     4     6
  H     1.08720253 +1  119.6879945 +1 -179.9903534 +1     7     5     4
  C     1.39323352 +1  120.2640860 +1  179.9192210 +1     7     5     8
  H     1.08696571 +1  120.0578304 +1  179.9921610 +1     9     7     5
  C     1.35081952 +1  121.8058361 +1  -90.5248041 +1     3     1     2
  H     1.10005564 +1  117.2327414 +1   -1.4372573 +1    11     3     1
  C     1.39918050 +1  122.1048639 +1 -179.9426110 +1    11     3    12
  H     1.08675986 +1  120.0407598 +1 -179.9686686 +1    13    11     3
  C     1.39262543 +1  118.9744140 +1  179.8860496 +1    13    11    14
  H     1.08962435 +1  120.4916477 +1 -179.8935061 +1    15    13    11
  C     1.39242593 +1  119.0264971 +1  179.9995151 +1    15    13    16
  H     1.08705465 +1  120.9769695 +1  179.9383669 +1    17    15    13
  C     1.35165855 +1  119.3252309 +1  178.6097476 +1     3     1    11
  H     1.09993426 +1  117.3214558 +1    1.5851486 +1    19     3     1
 Br     2.77666600 +1   95.7889517 +1 -146.2402031 +1     1     4     2
  N     2.47188605 +1  107.5416222 +1  -73.9226351 +1     1     2     6
  C     1.35148178 +1  120.7532244 +1   14.0182748 +1    22     1     2
  H     1.10211894 +1  117.1239279 +1   -5.6919546 +1    23    22     1
  C     1.39917155 +1  122.0253229 +1 -179.7009314 +1    23    22    24
  H     1.08758042 +1  120.1493669 +1 -179.8100397 +1    25    23    22
  C     1.39309456 +1  118.9586838 +1  179.9533572 +1    25    23    26
  H     1.09007323 +1  120.4549921 +1 -179.9076483 +1    27    25    23
  C     1.39299357 +1  119.0757342 +1 -179.8914198 +1    27    25    28
  H     1.08761435 +1  120.8997387 +1  179.7758999 +1    29    27    25
  C     1.35148664 +1  120.0922266 +1  174.9350839 +1    22     1    23
  H     1.10254475 +1  117.1964338 +1    5.3417312 +1    31    22     1
  C     1.39297748 +1  119.8825160 +1  179.9393189 +1     9     7    10
  C     1.39715694 +1  120.2801095 +1    0.1337805 +1    33     9     7
  H     1.09238658 +1  118.2482321 +1 -179.7795679 +1    34    33     9
  H     1.08731903 +1  120.0652132 +1 -179.9843581 +1    33     9    34