1169 Arsenic(iii) bromide (AsBr3)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    12.07  10.15   4.31  90.00  90.00  90.00    528.02  3.958          -95.9 calc'd using PM7
                                       PM7:    11.75   9.57   4.03  88.90  89.32  90.19    453.09  4.612          -59.1 calc'd using PM7 (ref:   -47.0)
                                       PM6:    11.05   8.91   4.30  90.12  89.56  88.99    423.17  4.939          -51.7 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
  X-Ray data set:
 1SCF MERS=(1,1,2) GNORM=4
 Arsenic(iii) bromide (AsBr3)

 As     0.00000000 +1   0.00000000 +1   0.00000000 +1
 As    -3.73111676 +1   0.71624464 +1  -3.46918349 +1
 As    -6.74857908 +1  -5.55402574 +1  -1.32771196 +1
 As    -2.80473976 +1  -4.62093978 +1   1.84166539 +1
 Br    -4.64869650 +1  -0.94627985 +1  -2.24541816 +1
 Br     1.02502851 +1   1.66555937 +1  -1.13082530 +1
 Br    -2.37946209 +1  -6.77543658 +1   1.31173682 +1
 Br    -7.28130609 +1  -3.40256464 +1  -0.89072350 +1
 Br    -0.69635441 +1  -1.36452632 +1  -1.74200178 +1
 Br    -5.59819812 +1   2.00834568 +1  -3.94446149 +1
 Br    -6.33180392 +1  -6.35719030 +1   0.80831993 +1
 Br    -0.65807885 +1  -3.74534996 +1   1.92291278 +1
 Br     1.94899291 +1  -1.27765187 +1   0.61288940 +1
 Br    -2.88642479 +1   2.07282587 +1  -1.66563590 +1
 Br    -8.97715103 +1  -6.44406459 +1  -1.54657037 +1
 Br    -3.36985256 +1  -3.80983027 +1  -0.35591281 +1
 As     2.76776013 +1  -0.93308554 +1  -3.16937794 +1
 As    -0.96335663 +1  -0.21684089 +1  -6.63856143 +1
 As    -3.98081895 +1  -6.48711128 +1  -4.49708991 +1
 As    -0.03697963 +1  -5.55402532 +1  -1.32771255 +1
 Br    -1.88093637 +1  -1.87936538 +1  -5.41479610 +1
 Br     3.79278864 +1   0.73247384 +1  -4.30020325 +1
 Br     0.38829804 +1  -7.70852212 +1  -1.85764113 +1
 Br    -4.51354596 +1  -4.33565018 +1  -4.06010144 +1
 Br     2.07140572 +1  -2.29761185 +1  -4.91137972 +1
 Br    -2.83043799 +1   1.07526015 +1  -7.11383943 +1
 Br    -3.56404379 +1  -7.29027584 +1  -2.36105801 +1
 Br     2.10968128 +1  -4.67843550 +1  -1.24646516 +1
 Br     4.71675304 +1  -2.21073740 +1  -2.55648854 +1
 Br    -0.11866466 +1   1.13974034 +1  -4.83501384 +1
 Br    -6.20939089 +1  -7.37715013 +1  -4.71594831 +1
 Br    -0.60209243 +1  -4.74291581 +1  -3.52529076 +1
 Tv     1.51945010 +1  11.78092785 +1  -2.14147153 +1 
 Tv     7.67495663 +1   0.21684089 +1   6.63856143 +1 
 Tv     5.53552027 +1  -1.86617107 +1  -6.33875589 +1 
 

  Optimized PM7 data set:
 MERS=(1,1,2) GNORM=4
 Arsenic(iii) bromide (AsBr3)
 h=-47 hr=scribd
 As    -0.05625476 +1  -0.19054870 +1  -0.13939876 +1
 As    -3.60606343 +1   0.71339764 +1  -3.46089093 +1
 As    -6.58350293 +1  -5.61058472 +1  -1.39666979 +1
 As    -2.78262742 +1  -4.51283135 +1   1.53344358 +1
 Br    -4.56612354 +1  -1.10689802 +1  -2.39926357 +1
 Br     0.82270022 +1   1.62134148 +1  -1.27732463 +1
 Br    -2.40130182 +1  -6.77135084 +1   1.22335382 +1
 Br    -6.92396735 +1  -3.34814216 +1  -1.07119388 +1
 Br    -0.87025370 +1  -1.52915281 +1  -1.86384689 +1
 Br    -5.47114960 +1   1.99454554 +1  -4.04104504 +1
 Br    -6.09763829 +1  -6.39762863 +1   0.74136925 +1
 Br    -0.61938230 +1  -3.64816352 +1   1.70957087 +1
 Br     1.90516583 +1  -1.29959652 +1   0.43313478 +1
 Br    -2.79344173 +1   1.87352542 +1  -1.62214290 +1
 Br    -8.79372651 +1  -6.30263239 +1  -1.66181198 +1
 Br    -3.36071178 +1  -3.89594396 +1  -0.63225755 +1
 As     2.58175845 +1  -1.05393234 +1  -3.03898665 +1
 As    -0.95368620 +1  -0.15117447 +1  -6.36889331 +1
 As    -3.93809879 +1  -6.45758253 +1  -4.30983015 +1
 As    -0.13154066 +1  -5.36062673 +1  -1.37030968 +1
 Br    -1.89369667 +1  -1.96512720 +1  -5.28164355 +1
 Br     3.47424999 +1   0.77379315 +1  -4.13738876 +1
 Br     0.28192146 +1  -7.61758943 +1  -1.67041056 +1
 Br    -4.25421547 +1  -4.19719916 +1  -3.94618776 +1
 Br     1.79659447 +1  -2.38016043 +1  -4.78616274 +1
 Br    -2.82046711 +1   1.13128264 +1  -6.93927530 +1
 Br    -3.42246310 +1  -7.27068793 +1  -2.18592617 +1
 Br     2.02470875 +1  -4.48084715 +1  -1.18204113 +1
 Br     4.54401484 +1  -2.16188105 +1  -2.45664339 +1
 Br    -0.12734051 +1   1.01815548 +1  -4.53906705 +1
 Br    -6.15132868 +1  -7.13749158 +1  -4.54924569 +1
 Br    -0.69697235 +1  -4.74929064 +1  -3.53683118 +1
 Tv     1.54715284 +1  11.45300134 +1  -2.13422037 +1 
 Tv     7.16922207 +1   0.17986872 +1   6.33574873 +1 
 Tv     5.35521749 +1  -1.70188406 +1  -5.77793860 +1 
 

  Optimized PM6 data set:
 PM6 MERS=(1,1,2) GNORM=4
 Arsenic(iii) bromide (AsBr3)

 As    -0.28644441 +1  -0.38668221 +1  -0.30808737 +1
 As    -3.81181564 +1   0.55374760 +1  -3.11497078 +1
 As    -6.65085839 +1  -5.40386141 +1  -1.18813549 +1
 As    -2.90459678 +1  -4.49366400 +1   1.34602028 +1
 Br    -4.80493269 +1  -1.39012178 +1  -2.11616544 +1
 Br     0.63126753 +1   1.56674464 +1  -1.34629416 +1
 Br    -2.50919992 +1  -6.83046061 +1   0.99845393 +1
 Br    -7.09746420 +1  -3.07717955 +1  -0.83681618 +1
 Br    -0.95781346 +1  -1.61164194 +1  -2.17670299 +1
 Br    -5.69136254 +1   1.77166937 +1  -3.76167567 +1
 Br    -6.30756684 +1  -6.16362788 +1   0.99061616 +1
 Br    -0.73141281 +1  -3.72195276 +1   1.70090252 +1
 Br     1.64960972 +1  -1.46423175 +1   0.41068916 +1
 Br    -3.06281989 +1   1.76134127 +1  -1.26509858 +1
 Br    -8.75289703 +1  -6.27207760 +1  -1.68915837 +1
 Br    -3.39834141 +1  -3.81020304 +1  -0.82700893 +1
 As     2.67593687 +1  -1.18562315 +1  -3.30988893 +1
 As    -0.85020052 +1  -0.22827436 +1  -6.11935659 +1
 As    -3.67143749 +1  -6.22829476 +1  -4.15293477 +1
 As     0.01944618 +1  -5.31475776 +1  -1.67130046 +1
 Br    -1.79655698 +1  -2.18318764 +1  -5.09765306 +1
 Br     3.62069247 +1   0.76187124 +1  -4.33353363 +1
 Br     0.48991714 +1  -7.63861222 +1  -1.99148138 +1
 Br    -4.06078374 +1  -3.88855525 +1  -3.80528435 +1
 Br     2.02871231 +1  -2.40795253 +1  -5.18822151 +1
 Br    -2.76157731 +1   0.95416379 +1  -6.73648766 +1
 Br    -3.35090385 +1  -6.97439395 +1  -1.96531708 +1
 Br     2.15455957 +1  -4.48109837 +1  -1.24268884 +1
 Br     4.60825487 +1  -2.26059257 +1  -2.57683146 +1
 Br    -0.07602631 +1   0.99837247 +1  -4.29443247 +1
 Br    -5.79682628 +1  -7.03756809 +1  -4.66399523 +1
 Br    -0.40874412 +1  -4.65732764 +1  -3.86805833 +1
 Tv     1.51749580 +1  10.83975298 +1  -1.51485962 +1 
 Tv     6.31716691 +1   0.15452450 +1   6.28688410 +1 
 Tv     5.96250436 +1  -1.60349906 +1  -5.97834391 +1