1304 Niobium(v) oxychloride (NbOCl3) (ICSD 412071)

(Previous)    bis(h5-Cyclopentadienyl)-(2,2'-bipyridyl-N,N')-niobium bis(hexafluorophosphate) (VOSXUW)
(Back)          Elements: Nb 1 Cl 3 O 1 (Z = 8)     (Periodic Table)
(Next)          Niobium(v) pentachloride (NbCl5) (ICSD 300102) 
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     3.95  10.90  10.90  90.00  90.00  90.00    468.70  3.051         -182.5 calc'd using PM7
                                       PM7:     3.64  10.39  10.46  89.29  90.14  90.02    395.30  3.617         -210.4 calc'd using PM7 (ref:  -210.2)
                                       PM6:     3.90  19.06  19.00  98.30  89.49  91.20   1397.59  1.023         -175.2 calc'd using PM6

                                  X-Ray                                             PM7                                            PM6
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(2,1,1) GNORM=4
 Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
 h=-210.2 hr=dean
 Nb    -0.16880261 +1  -0.11399110 +1  -0.20352764 +1
 Nb    -3.15699647 +1   5.30938053 +1   1.03226324 +1
 Nb     0.31017536 +1   6.11342543 +1  -0.02407920 +1
 Nb     1.13268866 +1  -3.54619863 +1   0.32692419 +1
 Cl    -0.83578826 +1   4.12158187 +1   0.77837301 +1
 Cl     2.08161906 +1  -1.43489488 +1  -0.43298845 +1
 Cl    -1.10689562 +1  -2.22839805 +1   0.55145232 +1
 Cl    -1.98936273 +1   7.29611500 +1   0.24774337 +1
 Cl     0.95641144 +1   1.74954259 +1  -0.95813789 +1
 Cl    -3.84791286 +1   3.23585019 +1   1.77049130 +1
 Cl     1.24650784 +1   8.08228112 +1  -0.77873847 +1
 Cl     0.06811303 +1  -5.45769270 +1   1.06363457 +1
 Cl    -2.13651679 +1   1.02595416 +1  -0.00582221 +1
 Cl    -5.17341799 +1   6.34674010 +1   1.28559537 +1
 Cl     2.22431666 +1   4.86598150 +1  -0.18199211 +1
 Cl     3.19147851 +1  -4.50650635 +1   0.05234328 +1
  O     0.72573654 +1   0.00895604 +1   1.47102665 +1
  O    -3.05905060 +1   4.70643992 +1  -0.77004510 +1
  O    -0.61846913 +1   5.93005391 +1  -1.67739897 +1
  O     1.08394690 +1  -2.80907870 +1   2.08334101 +1
 Nb    -1.03441944 +1  -0.98724724 +1  -3.62206475 +1
 Nb    -4.03449090 +1   4.46228116 +1  -2.38879136 +1
 Nb    -0.56258393 +1   5.22349837 +1  -3.44409248 +1
 Nb     0.25394382 +1  -4.42340896 +1  -3.09327195 +1
 Cl    -1.72553899 +1   3.23750366 +1  -2.66857812 +1
 Cl     1.20590849 +1  -2.32121275 +1  -3.87651308 +1
 Cl    -1.97328361 +1  -3.09935195 +1  -2.85217872 +1
 Cl    -2.85221029 +1   6.43512642 +1  -3.17307720 +1
 Cl     0.06125547 +1   0.87696364 +1  -4.41655476 +1
 Cl    -4.74212805 +1   2.38571937 +1  -1.66959268 +1
 Cl     0.35920171 +1   7.21055035 +1  -4.17415505 +1
 Cl    -0.78558479 +1  -6.33633412 +1  -2.32489286 +1
 Cl    -3.01298731 +1   0.12931116 +1  -3.39229457 +1
 Cl    -6.05647503 +1   5.48675547 +1  -2.12365357 +1
 Cl     1.35165162 +1   3.97897121 +1  -3.61502227 +1
 Cl     2.30612139 +1  -5.39435116 +1  -3.37505855 +1
  O    -0.11712455 +1  -0.85280358 +1  -1.96081319 +1
  O    -3.94462049 +1   3.84845829 +1  -4.18705832 +1
  O    -1.48642168 +1   5.08104072 +1  -5.10526154 +1
  O     0.23102131 +1  -3.66945835 +1  -1.34472577 +1
 Tv    -1.74278935 +1  -1.75636998 +1  -6.84018558 +1 
 Tv    -4.38107357 +1  -8.79287859 +1   3.37793153 +1 
 Tv     9.10054140 +1  -5.06793090 +1  -0.99009294 +1 
 

  Optimized PM6 data set:
 PM6 MERS=(2,1,1) GNORM=4
 Niobium(v) oxychloride (NbOCl3) (ICSD 412071)
 h=-210.2 hr=dean
 Nb     0.00666956 +1  -0.61647964 +1   0.30652463 +1
 Nb    -3.43205301 +1   5.50360018 +1   1.01923514 +1
 Nb     0.15607026 +1   6.35904630 +1  -0.09416145 +1
 Nb     1.54050870 +1  -4.13010788 +1   0.58131649 +1
 Cl    -1.12510569 +1   4.47954017 +1   0.98939931 +1
 Cl     2.12052675 +1  -2.04474020 +1  -0.50988735 +1
 Cl    -0.82779514 +1  -2.88774660 +1   0.41794957 +1
 Cl    -1.76777692 +1   7.41903293 +1   1.21753021 +1
 Cl     1.38750137 +1   0.88297983 +1  -0.82655330 +1
 Cl    -4.89051861 +1   4.10986510 +1   2.14537497 +1
 Cl     0.14420952 +1   8.55616090 +1  -0.82950481 +1
 Cl    -0.03616906 +1  -5.83379542 +1   0.78913654 +1
 Cl    -1.93516106 +1   0.55875519 +1   0.64409286 +1
 Cl    -4.76696425 +1   7.37061300 +1   0.70879312 +1
 Cl     2.41892058 +1   5.92904329 +1  -0.10597568 +1
 Cl     3.52170400 +1  -5.28749516 +1   0.43784028 +1
  O     0.74129032 +1  -0.55695472 +1   1.91554631 +1
  O    -3.58246628 +1   4.78390216 +1  -0.60602573 +1
  O    -0.25744945 +1   5.55340702 +1  -1.62986095 +1
  O     1.58437949 +1  -3.53324699 +1   2.24515098 +1
 Nb    -1.02840313 +1  -1.31041673 +1  -3.38837686 +1
 Nb    -4.36559595 +1   4.78567479 +1  -2.70329209 +1
 Nb    -0.76164217 +1   5.63474878 +1  -3.80756171 +1
 Nb     0.59066612 +1  -4.78817719 +1  -3.14176746 +1
 Cl    -2.06734817 +1   3.75482276 +1  -2.74028814 +1
 Cl     1.13571553 +1  -2.67450150 +1  -4.20463290 +1
 Cl    -1.79878763 +1  -3.61795266 +1  -3.31169543 +1
 Cl    -2.69329203 +1   6.69783832 +1  -2.50997313 +1
 Cl     0.09504708 +1   0.37479090 +1  -4.53538754 +1
 Cl    -5.81828740 +1   3.38427132 +1  -1.58275031 +1
 Cl    -0.70744082 +1   7.83819503 +1  -4.52212188 +1
 Cl    -0.91960002 +1  -6.55255637 +1  -2.95009395 +1
 Cl    -3.03871886 +1  -0.30965112 +1  -2.90573597 +1
 Cl    -5.69211526 +1   6.66042410 +1  -3.00262435 +1
 Cl     1.48549650 +1   5.12620104 +1  -3.80827225 +1
 Cl     2.61585991 +1  -5.86496230 +1  -3.32477130 +1
  O    -0.18295654 +1  -1.26537063 +1  -1.83186006 +1
  O    -4.52602708 +1   4.07502538 +1  -4.33115140 +1
  O    -1.19759932 +1   4.87357830 +1  -5.35837783 +1
  O     0.62829929 +1  -4.24025642 +1  -1.46174385 +1
 Tv    -1.88551782 +1  -1.40574460 +1  -7.44022895 +1 
 Tv    -9.50923957 +1 -15.48617513 +1   5.75279911 +1 
 Tv    16.92569787 +1  -8.10880869 +1  -2.93388842 +1