Time stamp: Thu Mar 11 08:55:57 2021 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652)

731 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.59   7.59   7.59  90.00  90.00  90.00    437.25  2.493         -181.1 calc'd using PM7
                                       PM7:     7.02   7.01   6.99  89.69  90.25  89.87    343.78  3.170         -240.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     6.91   6.91   6.92  89.77  90.67  90.04    330.04  3.302         -255.8 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 13:24:43 Feb 23 2021 @ 08:21:28 ARC file Feb 24 2021 @ 06:28:43 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652)
 h=-224.2 hr=dean
  O    -0.45596401 +1   -0.1520496 +1   -0.3097797 +1
  O    -3.85610300 +1   -1.3288403 +1   -0.3927281 +1
  O    -3.36087373 +1   -1.2042538 +1   -5.0050528 +1
  O     0.11442604 +1   -0.7541847 +1   -5.5792614 +1
  O    -0.33044523 +1    1.9663081 +1   -0.7387012 +1
  O    -3.16016825 +1   -3.3255887 +1    0.0640341 +1
  O    -3.81906458 +1   -1.4522011 +1   -2.9045688 +1
  O    -0.25453996 +1   -0.6449182 +1   -7.7094015 +1
  O     1.17228598 +1    0.6122484 +1   -1.5105778 +1
  O    -2.12804967 +1   -1.6057325 +1    0.8797255 +1
  O    -4.90429249 +1   -2.5912862 +1   -4.3919251 +1
  O    -1.70424028 +1    0.1549914 +1   -6.3127276 +1
  O    -3.07828731 +1   -3.8924149 +1   -2.7141746 +1
  O     0.32138552 +1   -2.7105299 +1   -2.6148710 +1
  O    -0.65271061 +1    1.7674246 +1   -3.2816871 +1
  O    -4.14055232 +1    1.3291617 +1   -2.7066243 +1
  O    -3.21223283 +1   -6.0092422 +1   -2.2766466 +1
  O    -0.37410873 +1   -0.7102213 +1   -3.0573042 +1
  O    -0.18428311 +1    2.0123532 +1   -5.3803382 +1
  O    -3.75589223 +1    1.2270823 +1   -0.5795557 +1
  O    -4.70449940 +1   -4.6466652 +1   -1.5048690 +1
  O    -1.40789415 +1   -2.4211520 +1   -3.8851821 +1
  O     0.88463931 +1    3.1631548 +1   -3.8917173 +1
  O    -2.31710407 +1    0.4194008 +1   -1.9807409 +1
  N     0.12613634 +1    0.8089931 +1   -0.8574746 +1
  N    -3.05084525 +1   -2.0874535 +1    0.1888886 +1
  N    -4.02532693 +1   -1.7530054 +1   -4.0994766 +1
  N    -0.61256938 +1   -0.4092239 +1   -6.5361347 +1
  N    -3.66283620 +1   -4.8497744 +1   -2.1620744 +1
  N    -0.48402689 +1   -1.9481478 +1   -3.1892638 +1
  N     0.01321513 +1    2.3176101 +1   -4.1848060 +1
  N    -3.40686491 +1    0.9868077 +1   -1.7553565 +1
 Ca    -2.00100813 +1    0.2762054 +1   -4.1443428 +1
 Ca     1.01892524 +1    3.3830410 +1   -1.7178860 +1
 Ca    -2.19451251 +1    0.5780430 +1    0.8022232 +1
 Ca     1.69048604 +1   -1.5192277 +1   -1.3961543 +1
 Tv     0.47103283 +1   -4.6116726 +1    5.2724210 +1 
 Tv    -0.85282254 +1    5.1881027 +1    4.6350118 +1 
 Tv     6.91189090 +1    0.9959986 +1    0.2137856 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652) (PM6-D3H4)
 h=-224.2 hr=dean
  O    -0.27962252 +1   -0.2221430 +1   -0.2666719 +1
  O    -3.62347583 +1   -1.1945649 +1   -0.5046858 +1
  O    -3.53500085 +1   -1.2159166 +1   -5.1244264 +1
  O    -0.12859976 +1   -0.7861499 +1   -5.3453509 +1
  O    -0.48175646 +1    1.9395166 +1   -0.4605587 +1
  O    -3.16880435 +1   -3.3146511 +1   -0.3122106 +1
  O    -3.75440716 +1   -1.1801249 +1   -2.9582108 +1
  O    -0.12403353 +1   -0.9044229 +1   -7.5193775 +1
  O     1.19865199 +1    0.9140622 +1   -1.3851410 +1
  O    -1.92330397 +1   -1.8407612 +1    0.6926322 +1
  O    -4.99220236 +1   -2.5091882 +1   -4.1533501 +1
  O    -1.83625058 +1   -0.0540255 +1   -6.4794356 +1
  O    -3.28294496 +1   -3.7756620 +1   -2.8059447 +1
  O     0.07974710 +1   -2.8681552 +1   -2.5376456 +1
  O    -0.46517225 +1    1.7458581 +1   -3.0934694 +1
  O    -3.87382603 +1    1.3600106 +1   -2.8774021 +1
  O    -3.01539644 +1   -5.9254517 +1   -2.5950659 +1
  O    -0.35872646 +1   -0.7495523 +1   -2.7539574 +1
  O    -0.26299646 +1    1.7530170 +1   -5.2602461 +1
  O    -3.91246904 +1    1.3947712 +1   -0.7028187 +1
  O    -4.72017497 +1   -4.9433304 +1   -1.6635021 +1
  O    -1.58983171 +1   -2.2264866 +1   -3.7778445 +1
  O     0.96238274 +1    3.0817164 +1   -4.0494978 +1
  O    -2.19985459 +1    0.5469711 +1   -1.7473989 +1
  N     0.14398106 +1    0.8786449 +1   -0.7019252 +1
  N    -2.90512301 +1   -2.1160946 +1   -0.0437797 +1
  N    -4.09313549 +1   -1.6324549 +1   -4.0789021 +1
  N    -0.69664140 +1   -0.5834274 +1   -6.4484167 +1
  N    -3.67465863 +1   -4.8824923 +1   -2.3565562 +1
  N    -0.62602234 +1   -1.9496704 +1   -3.0226973 +1
  N     0.07911647 +1    2.1933048 +1   -4.1345072 +1
  N    -3.32644759 +1    1.1017775 +1   -1.7770322 +1
 Ca    -2.00105058 +1    0.2733724 +1   -4.1164288 +1
 Ca     0.90743722 +1    3.4025908 +1   -1.7124066 +1
 Ca    -2.26089758 +1    0.5094035 +1    0.7617657 +1
 Ca     1.64020338 +1   -1.4152248 +1   -1.4392855 +1
 Tv     0.54385991 +1   -4.5404900 +1    5.1758187 +1 
 Tv    -0.98788485 +1    5.0917371 +1    4.5646571 +1 
 Tv     6.81334641 +1    1.1742028 +1    0.2070076 +1