Time stamp: Thu Mar 11 08:55:57 2021 bis(Pyridinium) hexachloro-rhenium(iv) (GUVVIC01)

2134 bis(Pyridinium) hexachloro-rhenium(iv) (GUVVIC01)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.91   7.28   7.94  95.24  96.42  65.35    412.67  2.250          -62.9 calc'd using PM7
                                       PM7:     7.57   7.14   7.40  94.31  92.16  65.82    363.89  2.552         -107.4 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     7.96   7.04   7.83  97.19  99.16  66.05    395.08  2.350          -46.7 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 02:25:31 Feb 25 2021 @ 11:37:24 ARC file Feb 28 2021 @ 05:11:03 
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/


  Optimized PM7 data set:
 MERS=(1,1,1) UHF MS=1.5 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 bis(Pyridinium) hexachloro-rhenium(iv) (GUVVIC01)

 Re    -0.12870614 +1    0.0864155 +1   -0.0585080 +1
 Cl     1.98024543 +1    0.0401326 +1    0.8952892 +1
 Cl    -0.31289571 +1    2.2890862 +1    0.6125868 +1
 Cl    -1.00624753 +1   -0.7239429 +1    2.0382371 +1
 Cl    -2.24301709 +1    0.1665643 +1   -1.0004439 +1
 Cl     0.04679401 +1   -2.1079884 +1   -0.7481165 +1
 Cl     0.75933196 +1    0.9008779 +1   -2.1502101 +1
  N    -5.56448486 +1    1.0493877 +1   -8.0296755 +1
  H    -6.43794120 +1    0.5585699 +1   -8.3019463 +1
  C    -5.61884634 +1    2.3635243 +1   -7.6726837 +1
  H    -6.60232351 +1    2.8626213 +1   -7.7328940 +1
  C    -4.46460382 +1    3.0278025 +1   -7.2594125 +1
  H    -4.52797023 +1    4.0691501 +1   -6.9157273 +1
  C    -3.23973203 +1    2.3669988 +1   -7.2972176 +1
  H    -2.31269000 +1    2.8805409 +1   -7.0147612 +1
  C    -3.20020604 +1    1.0367135 +1   -7.7187000 +1
  H    -2.24349924 +1    0.5141550 +1   -7.7951975 +1
  C    -4.37847937 +1    0.3779908 +1   -8.0497058 +1
  H    -4.38747067 +1   -0.6911033 +1   -8.3375411 +1
  N    -1.89044314 +1    1.5504967 +1   -3.7597688 +1
  H    -1.01768991 +1    2.0417482 +1   -3.4865999 +1
  C    -1.83269619 +1    0.2448208 +1   -4.1428614 +1
  H    -0.84586713 +1   -0.2508571 +1   -4.1082343 +1
  C    -2.98936288 +1   -0.4186320 +1   -4.5531521 +1
  H    -2.92224963 +1   -1.4520393 +1   -4.9185838 +1
  C    -4.21856249 +1    0.2318897 +1   -4.4823803 +1
  H    -5.14508588 +1   -0.2799330 +1   -4.7671185 +1
  C    -4.26121966 +1    1.5538437 +1   -4.0346697 +1
  H    -5.22012450 +1    2.0704866 +1   -3.9362135 +1
  C    -3.08142220 +1    2.2114123 +1   -3.7060369 +1
  H    -3.07582474 +1    3.2725889 +1   -3.3913739 +1
 Tv    -0.15511471 +1    2.3693806 +1    7.1883265 +1 
 Tv    -0.00147440 +1   -5.2714445 +1    4.8178586 +1 
 Tv     7.37758560 +1    0.4827621 +1   -0.2931408 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) RELSCF=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 bis(Pyridinium) hexachloro-rhenium(iv) (GUVVIC01) (PM6-D3H4)

 Re    -0.24005889 +1    0.1405277 +1   -0.1489305 +1
 Cl     2.07024363 +1   -0.0150382 +1    0.4257512 +1
 Cl    -0.48042395 +1    2.3159820 +1    0.7702353 +1
 Cl    -1.23276591 +1   -0.4766930 +1    1.9627120 +1
 Cl    -2.53650141 +1    0.3166417 +1   -0.7821755 +1
 Cl    -0.03652917 +1   -2.0623108 +1   -1.0225595 +1
 Cl     0.74679616 +1    0.7319033 +1   -2.2711864 +1
  N    -5.50245064 +1    0.9898700 +1   -7.9251630 +1
  H    -6.36792924 +1    0.4692918 +1   -8.1795188 +1
  C    -5.59176959 +1    2.2973031 +1   -7.5083422 +1
  H    -6.59212112 +1    2.7730192 +1   -7.4805733 +1
  C    -4.43618248 +1    2.9903372 +1   -7.1362168 +1
  H    -4.52707423 +1    4.0173264 +1   -6.7479872 +1
  C    -3.18697332 +1    2.3725601 +1   -7.2455176 +1
  H    -2.27188842 +1    2.9243048 +1   -6.9750570 +1
  C    -3.11494079 +1    1.0462615 +1   -7.6886222 +1
  H    -2.14541823 +1    0.5319085 +1   -7.7815488 +1
  C    -4.28384479 +1    0.3544625 +1   -8.0057429 +1
  H    -4.26826325 +1   -0.7141728 +1   -8.3040277 +1
  N    -1.95698878 +1    1.6070559 +1   -3.8185752 +1
  H    -1.08708439 +1    2.1240043 +1   -3.5680435 +1
  C    -1.87473841 +1    0.3036189 +1   -4.2476213 +1
  H    -0.87603730 +1   -0.1746450 +1   -4.2918880 +1
  C    -3.03481241 +1   -0.3839366 +1   -4.6157113 +1
  H    -2.94851819 +1   -1.4088629 +1   -5.0086227 +1
  C    -4.28153983 +1    0.2379944 +1   -4.4964917 +1
  H    -5.19982193 +1   -0.3051528 +1   -4.7692892 +1
  C    -4.34656247 +1    1.5598276 +1   -4.0388476 +1
  H    -5.31505387 +1    2.0752484 +1   -3.9387733 +1
  C    -3.17369814 +1    2.2432379 +1   -3.7199804 +1
  H    -3.18434903 +1    3.3052846 +1   -3.4001771 +1
 Tv    -0.63404223 +1    2.5418026 +1    7.5190884 +1 
 Tv    -0.22617786 +1   -5.1833165 +1    4.7594357 +1 
 Tv     7.78592848 +1    0.2910010 +1   -0.7620114 +1