Time stamp: Thu Mar 11 08:55:57 2021 Manganese(ii) dinitrate (Mn(NO3)2) (ICSD 412003)

895 Manganese(ii) dinitrate (Mn(NO3)2) (ICSD 412003)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.53   7.53   7.53  90.00  90.00  90.00    426.45  2.787           11.6 calc'd using PM7
                                       PM7:     7.30   6.42   8.33  90.79  86.22  77.69    381.01  3.120         -143.4 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.49   7.51   7.50  91.79  92.19  92.04    421.31  2.821          -34.8 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 01:09:39 Feb 24 2021 @ 06:28:33 ARC file Feb 25 2021 @ 18:00:22 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,1,1) UHF MS=10 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Manganese(ii) dinitrate (Mn(NO3)2) (ICSD 412003)
  H=-137.7 hr=crc
 Mn     1.30261470 +1   -1.1887207 +1    0.0377296 +1
 Mn    -0.29692928 +1    3.8793615 +1   -4.5372082 +1
 Mn     3.61041766 +1    6.2923999 +1    0.2782108 +1
 Mn     1.13511561 +1   -5.2924501 +1   -1.2453756 +1
  N     1.96389069 +1    1.8671217 +1   -4.7176520 +1
  N    -0.44425430 +1    1.0285153 +1    2.6907414 +1
  N     2.16014088 +1   -3.2441808 +1   -0.4891670 +1
  N    -0.28772822 +1    3.1107352 +1   -2.4062919 +1
  N    -3.23015689 +1    4.3766005 +1   -4.2053740 +1
  N     1.13778346 +1   -0.3646037 +1   -2.0624150 +1
  N    -3.23976094 +1    2.1584411 +1   -0.9715689 +1
  N     0.62629136 +1   -2.5991204 +1    1.7010767 +1
  O     2.52791006 +1   -4.4632722 +1   -0.2901408 +1
  O     0.17842435 +1    2.6933383 +1   -1.3799240 +1
  O     2.84159099 +1   -3.7671351 +1    2.9615823 +1
  O    -1.18002621 +1    1.9412902 +1    2.1564754 +1
  O     0.21932444 +1    1.4147616 +1    3.8454142 +1
  O     3.59796239 +1    7.4272837 +1   -1.4200980 +1
  O    -0.47622008 +1    2.3421827 +1   -3.4578828 +1
  O     2.94192474 +1   -2.3032725 +1   -0.2656646 +1
  O    -0.66066332 +1    4.3174563 +1   -2.6086314 +1
  O     0.93646106 +1   -3.0562459 +1   -0.8440582 +1
  O     0.27199245 +1    0.2451772 +1    1.8659016 +1
  O     1.90032884 +1    1.7135042 +1   -3.4260973 +1
  O    -4.39094040 +1    2.7122691 +1   -0.7300282 +1
  O    -0.31039090 +1   -1.9794136 +1    0.9678077 +1
  O     1.96588115 +1   -6.1407375 +1   -2.9040150 +1
  O     2.33655119 +1   -0.2926912 +1   -1.6041931 +1
  O     1.00857974 +1   -0.5457314 +1   -3.2946907 +1
  O     1.78210078 +1    2.0588795 +1    0.9600434 +1
  O     1.59161646 +1   -1.7047625 +1    2.0354952 +1
  O    -2.88766532 +1    1.1098406 +1   -0.3366423 +1
  O     0.31330905 +1   -3.4597509 +1    2.6563943 +1
  O    -2.56868184 +1    2.6464195 +1   -1.8983677 +1
  O     0.16303922 +1   -0.2421504 +1   -1.2577841 +1
  O    -2.14805669 +1    4.8825418 +1   -4.5510501 +1
 Tv     0.67814330 +1    6.1764684 +1    3.8411593 +1 
 Tv     4.33347301 +1    3.2751557 +1   -3.4272188 +1 
 Tv     6.01100076 +1   -3.0550424 +1    4.8971622 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) UHF MS=10 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Manganese(ii) dinitrate (Mn(NO3)2) (ICSD 412003) (PM6-D3H4)
  H=-137.7 hr=crc
 Mn     0.01619565 +1    0.0219116 +1    0.0187401 +1
 Mn     0.01016791 +1    3.1411893 +1   -4.3799889 +1
 Mn     2.51593605 +1    4.5963287 +1   -0.0544215 +1
 Mn     2.74742294 +1   -4.6473382 +1   -0.0027954 +1
  N     1.58722474 +1    0.9369475 +1   -5.9566471 +1
  N     0.08499766 +1    1.1553614 +1    2.8110820 +1
  N     2.68388455 +1   -1.4157095 +1    0.1554154 +1
  N     1.03053871 +1    2.4912426 +1   -1.3752225 +1
  N    -1.54883427 +1    5.3564210 +1   -2.8166721 +1
  N    -0.04686315 +1   -1.1087749 +1   -2.7696794 +1
  N    -2.64945539 +1    1.4541230 +1   -0.1313129 +1
  N    -0.99332534 +1   -2.4390794 +1    1.4040949 +1
  O     3.96881266 +1   -1.5775638 +1    0.2154608 +1
  O     1.05596297 +1    1.9077510 +1   -0.2598891 +1
  O     1.52893330 +1   -4.5319503 +1    1.8397504 +1
  O    -1.14823318 +1    1.1736083 +1    2.7212064 +1
  O     0.59877807 +1    1.6078962 +1    3.9091066 +1
  O     2.07077345 +1    6.0023552 +1   -1.7040913 +1
  O     0.45085489 +1    2.0298852 +1   -2.3649018 +1
  O     2.18978524 +1   -0.2635979 +1    0.0925829 +1
  O     1.66319624 +1    3.6095790 +1   -1.5457968 +1
  O     1.99678859 +1   -2.4442018 +1    0.2060422 +1
  O     0.83577097 +1    0.7598093 +1    1.8792003 +1
  O     0.94057980 +1    1.1913992 +1   -4.9098410 +1
  O    -3.93431453 +1    1.6147536 +1   -0.1903553 +1
  O    -1.02890100 +1   -1.8590448 +1    0.2860687 +1
  O     3.96858342 +1   -4.7551129 +1   -1.8512747 +1
  O     1.18587943 +1   -1.1233247 +1   -2.6689815 +1
  O    -0.54849911 +1   -1.5789388 +1   -3.8663460 +1
  O     3.01036481 +1    3.1925822 +1    1.5780627 +1
  O    -0.39962578 +1   -1.9758210 +1    2.3845917 +1
  O    -2.15565524 +1    0.3023584 +1   -0.0555585 +1
  O    -1.62821132 +1   -3.5539309 +1    1.5832300 +1
  O    -1.96183662 +1    2.4814615 +1   -0.1938473 +1
  O    -0.80512760 +1   -0.7017248 +1   -1.8493306 +1
  O    -0.93381207 +1    5.0858811 +1   -3.8795240 +1
 Tv    -0.21027033 +1    6.1122329 +1    4.3305628 +1 
 Tv     5.21346599 +1    3.0220551 +1   -4.4753664 +1 
 Tv     5.22984390 +1   -3.2250479 +1    4.3084371 +1