Time stamp: Thu Mar 11 08:55:57 2021 Acetylide-octa-silver hexanitrate (SOVNEW01)

1543 Acetylide-octa-silver hexanitrate (SOVNEW01)

(Previous)    Tetramethylammonium catena-((mu-4-bromo)-bis(mu-2-bromo)-di-silver(i)) (FAGGOJ)
(Back)          Elements: N 3 O 9 Ag 4 C 1 (Z = 2)     (Periodic Table)
(Next)          Cadmium (Cd) (ICSD 619641) hcp 
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.94   7.93   7.94 106.05 106.05 106.05    426.37  4.903          216.9 calc'd using PM7
                                       PM7:     7.26  17.70  16.13  71.67  98.38  98.94   1934.05  1.081           49.9 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    16.54  18.34  17.90 103.68  61.47 117.11   4247.10  0.492         -775.3 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 12:21:03 Feb 23 2021 @ 01:43:46 ARC file Feb 23 2021 @ 21:01:38 
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/


  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Acetylide-octa-silver hexanitrate (SOVNEW01)

  N     0.38800805 +1    0.1963804 +1   -0.1555371 +1
  O     1.30230916 +1    0.7416530 +1   -0.8633659 +1
  O    -0.15515666 +1    0.8426283 +1    0.7367499 +1
  O     0.10819965 +1   -1.0052220 +1   -0.4024128 +1
  N     3.13667270 +1    3.0404105 +1   -2.4223881 +1
  O     3.72956446 +1    3.2563067 +1   -1.3488489 +1
  O     2.08303593 +1    2.3481434 +1   -2.4493358 +1
  O     3.60508597 +1    3.4938898 +1   -3.5049578 +1
  N     0.49121592 +1   -3.0810422 +1   -2.8942577 +1
  O     0.42704006 +1   -4.1940687 +1   -2.2934649 +1
  O     1.61813985 +1   -2.5736909 +1   -3.1053057 +1
  O    -0.62862010 +1   -2.5705462 +1   -3.2243280 +1
  N     0.03227296 +1    4.4077778 +1   -4.1724423 +1
  O    -1.06626185 +1    4.0064751 +1   -4.6225608 +1
  O     1.06841756 +1    3.7232387 +1   -4.1839057 +1
  O     0.06908099 +1    5.5585871 +1   -3.6192226 +1
  N    -1.49537895 +1    1.1897444 +1   -2.6317569 +1
  O    -1.60199734 +1    0.3296368 +1   -3.5638694 +1
  O    -1.30413641 +1    2.3964734 +1   -2.9148673 +1
  O    -1.63084421 +1    0.8397856 +1   -1.4347514 +1
  N     1.06010780 +1    0.2470091 +1   -3.4327827 +1
  O     0.58066751 +1    1.2456768 +1   -4.0698390 +1
  O     0.40037563 +1   -0.5084633 +1   -2.7133278 +1
  O     2.31543572 +1    0.0495419 +1   -3.5383315 +1
 Ag   -14.62574870 +1    1.7620186 +1   -6.3134545 +1
 Ag   -14.47835689 +1   -1.6201051 +1   -6.4301623 +1
 Ag    -1.91524520 +1   -1.2204144 +1   -1.9528171 +1
 Ag    -1.76848876 +1   -4.2366804 +1   -2.4150387 +1
 Ag    -1.63457755 +1   -7.1993063 +1   10.3898629 +1
 Ag   -14.09004546 +1   -4.3632026 +1    5.3765909 +1
 Ag   -14.35121022 +1   -0.7113860 +1    5.6395168 +1
  C    -5.72183613 +1   -1.7105835 +1    2.5844945 +1
 Ag    -1.10502397 +1   -3.7389999 +1   10.1151197 +1
  C    -6.46885124 +1   -2.5739039 +1    2.8350714 +1
 Tv    -0.41089733 +1    7.0974913 +1    1.4932358 +1 
 Tv    16.80096743 +1   -2.8497150 +1    4.7804999 +1 
 Tv     0.08964910 +1   -5.5828068 +1   15.1298784 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Acetylide-octa-silver hexanitrate (SOVNEW01) (PM6-D3H4)

  N    -0.38315983 +1   -0.2938745 +1   -0.1898533 +1
  O    -0.03399467 +1    0.6727569 +1    0.5707025 +1
  O     0.49627886 +1    3.7530226 +1    1.0313337 +1
  O     0.38379569 +1   -1.0229356 +1   -0.6816472 +1
  N     1.82237660 +1    0.4487330 +1   -2.0557065 +1
  O     2.98646281 +1    0.3728110 +1   -1.7708596 +1
  O     1.11384569 +1    1.1861825 +1   -1.2611731 +1
  O     1.24521652 +1   -0.0671646 +1   -2.9915416 +1
  N    -0.51963247 +1   -2.2251887 +1   -2.7439604 +1
  O    -1.28730096 +1   -1.9878852 +1   -1.7219045 +1
  O    -0.43521852 +1   -1.4928094 +1   -3.6465115 +1
  O    -2.38898557 +1   -0.5112209 +1   -3.7591949 +1
  N     0.29481680 +1    2.6891603 +1   -3.1679828 +1
  O    -0.90184824 +1    2.7891294 +1   -3.4497467 +1
  O     1.12268158 +1    2.0242227 +1   -3.6745422 +1
  O     0.58038373 +1    3.3108672 +1   -2.0171343 +1
  N    -2.20793969 +1    1.6584359 +1   -1.3308233 +1
  O    -2.34433348 +1    1.3400673 +1   -2.5620377 +1
  O    -1.07982282 +1    2.0568918 +1   -0.9792360 +1
  O    -3.13044920 +1    1.6244635 +1   -0.5979974 +1
  N    -0.44274640 +1    0.4841803 +1   -3.0585924 +1
  O    -0.61925250 +1    0.7148292 +1   -4.1443311 +1
  O    -1.70471027 +1   -0.2952780 +1   -0.3126939 +1
  O    -0.70555177 +1    0.0847014 +1   -2.0616668 +1
 Ag   -14.88762333 +1    4.8549724 +1    0.9688739 +1
 Ag   -14.92167752 +1   -4.2492427 +1   -5.9161162 +1
 Ag    -3.69353470 +1   -0.6650395 +1    0.9617548 +1
 Ag    -2.14456237 +1   -4.0125564 +1   -1.5423525 +1
 Ag    -5.10057655 +1  -10.5849333 +1    6.1818995 +1
 Ag   -16.73340121 +1   -8.4916490 +1    7.2688933 +1
 Ag    -4.58197046 +1   -0.9580845 +1   -3.3763783 +1
  C    -2.30000882 +1   -1.0970605 +1   -1.3556322 +1
 Ag    -3.90300097 +1    0.8821751 +1   11.2305104 +1
  C    -2.47905611 +1   -0.2771826 +1   -2.6131207 +1
 Tv    -1.00348448 +1   14.8450824 +1    7.2299447 +1 
 Tv    16.64006726 +1   -7.6399182 +1   -1.1349903 +1 
 Tv    -3.12619572 +1    0.7394167 +1   17.6105589 +1