Time stamp: Sun Jul 12 08:52:02 2020 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652)

728 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         -178.3 calc'd using PM7
                                       PM7:     7.02   7.00   7.01  89.73  90.30  89.80    344.32  3.165         -234.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     6.91   6.91   6.92  89.71  90.65  90.05    329.99  3.303         -255.8 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 16:07:03 Mar 06 2020 @ 20:26:11 ARC file May 23 2020 @ 02:16:09
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4
 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652)
 h=-224.2 hr=dean
  O    -0.45478513 +1   -0.1523326 +1   -0.3099583 +1
  O    -3.85857271 +1   -1.3292332 +1   -0.3940849 +1
  O    -3.36083985 +1   -1.2043409 +1   -5.0055250 +1
  O     0.11466904 +1   -0.7518967 +1   -5.5796633 +1
  O    -0.32949909 +1    1.9662991 +1   -0.7393893 +1
  O    -3.16083652 +1   -3.3254309 +1    0.0663198 +1
  O    -3.82005792 +1   -1.4529816 +1   -2.9042540 +1
  O    -0.25352542 +1   -0.6432418 +1   -7.7097944 +1
  O     1.17359516 +1    0.6134537 +1   -1.5114484 +1
  O    -2.12769283 +1   -1.6038642 +1    0.8758199 +1
  O    -4.90551807 +1   -2.5907294 +1   -4.3914375 +1
  O    -1.70581867 +1    0.1545636 +1   -6.3127633 +1
  O    -3.07998526 +1   -3.8938388 +1   -2.7141747 +1
  O     0.32388636 +1   -2.7098920 +1   -2.6165719 +1
  O    -0.65266862 +1    1.7666410 +1   -3.2807782 +1
  O    -4.14349312 +1    1.3295746 +1   -2.7054039 +1
  O    -3.21587269 +1   -6.0102816 +1   -2.2760138 +1
  O    -0.37437523 +1   -0.7103864 +1   -3.0526577 +1
  O    -0.18322857 +1    2.0109299 +1   -5.3802268 +1
  O    -3.75416482 +1    1.2250728 +1   -0.5800873 +1
  O    -4.70814561 +1   -4.6475867 +1   -1.5049471 +1
  O    -1.40889504 +1   -2.4192016 +1   -3.8847145 +1
  O     0.88630515 +1    3.1604493 +1   -3.8911985 +1
  O    -2.31663420 +1    0.4198572 +1   -1.9823879 +1
  N     0.12689478 +1    0.8090319 +1   -0.8576164 +1
  N    -3.05151195 +1   -2.0869495 +1    0.1866378 +1
  N    -4.02564116 +1   -1.7524096 +1   -4.0994890 +1
  N    -0.61354082 +1   -0.4092496 +1   -6.5363256 +1
  N    -3.66494103 +1   -4.8496841 +1   -2.1628829 +1
  N    -0.48392429 +1   -1.9480123 +1   -3.1873387 +1
  N     0.01445930 +1    2.3150943 +1   -4.1843401 +1
  N    -3.40702996 +1    0.9877479 +1   -1.7571421 +1
 Ca    -1.99987835 +1    0.2736084 +1   -4.1419168 +1
 Ca     1.02167273 +1    3.3842297 +1   -1.7188917 +1
 Ca    -2.19674773 +1    0.5748449 +1    0.7997204 +1
 Ca     1.69730034 +1   -1.5120481 +1   -1.3950237 +1
 Tv     0.47436723 +1   -4.6069550 +1    5.2720507 +1 
 Tv    -0.86168757 +1    5.1779300 +1    4.6347708 +1 
 Tv     6.93087123 +1    1.0098895 +1    0.2101774 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) GNORM=4 PM6-D3H4 THREADS=1
 Calcium dinitrate (Ca(NO3)2) (ICSD 1500652) (PM6-D3H4)
 h=-224.2 hr=dean
  O    -0.28068609 +1   -0.2221978 +1   -0.2668499 +1
  O    -3.62342767 +1   -1.1947668 +1   -0.5043252 +1
  O    -3.53503506 +1   -1.2160087 +1   -5.1241842 +1
  O    -0.12900125 +1   -0.7853872 +1   -5.3449721 +1
  O    -0.48168615 +1    1.9394681 +1   -0.4603087 +1
  O    -3.16897817 +1   -3.3148055 +1   -0.3123252 +1
  O    -3.75383873 +1   -1.1799194 +1   -2.9580825 +1
  O    -0.12388954 +1   -0.9042287 +1   -7.5191104 +1
  O     1.19823733 +1    0.9143844 +1   -1.3850202 +1
  O    -1.92338131 +1   -1.8411402 +1    0.6924321 +1
  O    -4.99200095 +1   -2.5091240 +1   -4.1536769 +1
  O    -1.83631556 +1   -0.0540080 +1   -6.4795257 +1
  O    -3.28283367 +1   -3.7754935 +1   -2.8061003 +1
  O     0.07953611 +1   -2.8681219 +1   -2.5379333 +1
  O    -0.46505926 +1    1.7460728 +1   -3.0936662 +1
  O    -3.87345229 +1    1.3604173 +1   -2.8780954 +1
  O    -3.01514017 +1   -5.9256973 +1   -2.5957559 +1
  O    -0.35931887 +1   -0.7497690 +1   -2.7534420 +1
  O    -0.26363674 +1    1.7531500 +1   -5.2601765 +1
  O    -3.91284181 +1    1.3938315 +1   -0.7028338 +1
  O    -4.72037260 +1   -4.9440499 +1   -1.6633860 +1
  O    -1.58971543 +1   -2.2263035 +1   -3.7776210 +1
  O     0.96234177 +1    3.0815962 +1   -4.0490665 +1
  O    -2.19987394 +1    0.5469831 +1   -1.7475002 +1
  N     0.14356944 +1    0.8788445 +1   -0.7017030 +1
  N    -2.90553399 +1   -2.1158854 +1   -0.0437438 +1
  N    -4.09270514 +1   -1.6321765 +1   -4.0792107 +1
  N    -0.69657183 +1   -0.5834403 +1   -6.4485006 +1
  N    -3.67444020 +1   -4.8826435 +1   -2.3568908 +1
  N    -0.62635753 +1   -1.9498347 +1   -3.0229490 +1
  N     0.07885498 +1    2.1933646 +1   -4.1341186 +1
  N    -3.32608155 +1    1.1014705 +1   -1.7766523 +1
 Ca    -2.00007059 +1    0.2729865 +1   -4.1162582 +1
 Ca     0.90712483 +1    3.4021744 +1   -1.7115054 +1
 Ca    -2.26050855 +1    0.5089654 +1    0.7602324 +1
 Ca     1.63987571 +1   -1.4143947 +1   -1.4388330 +1
 Tv     0.54352264 +1   -4.5401244 +1    5.1765700 +1 
 Tv    -0.98685850 +1    5.0925025 +1    4.5614956 +1 
 Tv     6.81282089 +1    1.1772324 +1    0.2120371 +1