Comparison of Structures of Crystalline Solids Predicted using PM6 with X-Ray (Home)

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170 MagnesiumDibromide_(MgBr2)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density
                                     X-Ray:     6.26   3.81   3.81 120.00  90.00  90.00     78.7   3.884
                                       PM6:     5.83   4.02   4.02 119.09  91.61  88.32     82.4   3.708
                 X-Ray                               PM6
 
  X-Ray data set:
 MERS=(1,2,2) 1SCF GRADIENTS
 MagnesiumDibromide_(MgBr2)
 h=-125.3 hr=crc05
 Mg              0.00000000 +1    0.0000000 +1    0.0000000 +1                  0.0000
 Br              1.90500000 +1   -1.1000000 +1    1.5650000 +1                  0.0000
 Br             -1.90500000 +1    1.1000000 +1   -1.5650010 +1                  0.0000
 Mg             -1.90500000 +1    3.3000000 +1    0.0000000 +1                  0.0000
 Br              0.00000000 +1    2.2000000 +1    1.5650000 +1                  0.0000
 Br             -3.81000000 +1    4.4000000 +1   -1.5650010 +1                  0.0000
 Mg              3.81000000 +1    0.0000000 +1    0.0000000 +1                  0.0000
 Br              5.71500000 +1   -1.1000000 +1    1.5650000 +1                  0.0000
 Br              1.90500000 +1    1.1000000 +1   -1.5650010 +1                  0.0000
 Mg              1.90500000 +1    3.3000000 +1    0.0000000 +1                  0.0000
 Br              3.81000000 +1    2.2000000 +1    1.5650000 +1                  0.0000
 Br              0.00000000 +1    4.4000000 +1   -1.5650010 +1                  0.0000
 Tv              0.00000000 +1    0.0000000 +1   -6.2600000 +1 
 Tv             -3.81000000 +1    6.6000000 +1    0.0000000 +1 
 Tv              7.62000000 +1    0.0000000 +1    0.0000000 +1 
 
  Optimized PM6 data set:
 MERS=(1,2,2) GNORM=5
 MagnesiumDibromide_(MgBr2)
 h=-125.3 hr=crc05
 Mg        -0.07520489 +1   -0.0999637 +1    0.0023134 +1                      0.0000
 Br         1.88338283 +1   -1.2425724 +1    1.4439088 +1                      0.0000
 Br        -2.02566531 +1    1.0452888 +1   -1.4441900 +1                      0.0000
 Mg        -2.02436607 +1    3.3972047 +1   -0.1195672 +1                      0.0000
 Br        -0.07197160 +1    2.2493866 +1    1.3319420 +1                      0.0000
 Br        -3.98266102 +1    4.5388536 +1   -1.5482471 +1                      0.0000
 Mg         3.92919226 +1   -0.0970613 +1    0.1193627 +1                      0.0000
 Br         5.88784966 +1   -1.2388739 +1    1.5483995 +1                      0.0000
 Br         1.97682053 +1    1.0506230 +1   -1.3320549 +1                      0.0000
 Mg         1.98020595 +1    3.3999472 +1   -0.0026401 +1                      0.0000
 Br         3.93025334 +1    2.2544075 +1    1.4443680 +1                      0.0000
 Br         0.02185929 +1    4.5429630 +1   -1.4440380 +1                      0.0000
 Tv         0.02297825 +1    0.0040568 +1   -5.8332917 +1 
 Tv        -3.92844393 +1    7.0220381 +1   -0.2464929 +1 
 Tv         8.03720682 +1    0.0236553 +1    0.2577514 +1