Time stamp: Thu Mar 11 08:55:57 2021 Boron trichloride (BCl3) (ICSD 27869)

648 Boron trichloride (BCl3) (ICSD 27869)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     6.55   6.08   8.94 109.89  42.87  90.00    209.69  1.856         -107.5 calc'd using PM7
                                       PM7:     5.90   5.60   8.25 110.13  43.09  89.52    159.94  2.433         -114.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     6.98   6.53   9.49 110.13  43.71  89.98    259.14  1.502          -96.9 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 13:13:48 Feb 23 2021 @ 07:48:34 ARC file Feb 24 2021 @ 05:55:25 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Boron trichloride (BCl3) (ICSD 27869)
 h=-97 hr=guess
  B     0.01148990 +1   -0.0757594 +1   -0.2875178 +1
  B    -3.37505089 +1    2.8950585 +1    0.7408439 +1
 Cl    -0.00888326 +1    1.6368450 +1   -0.2427401 +1
 Cl    -2.28294609 +1    3.7334628 +1    1.7721569 +1
 Cl     1.11696753 +1   -0.9529201 +1    0.6927840 +1
 Cl    -3.35025495 +1    1.1823481 +1    0.6905775 +1
 Cl    -1.07697811 +1   -0.9153630 +1   -1.3216539 +1
 Cl    -4.48340156 +1    3.7707119 +1   -0.2368463 +1
  B     4.02893615 +1   -0.1304290 +1   -4.6262978 +1
  B     0.63815683 +1    2.8397139 +1   -3.5987371 +1
 Cl     4.00484178 +1    1.5819064 +1   -4.5724942 +1
 Cl     1.72533235 +1    3.6797303 +1   -2.5636933 +1
 Cl     5.13617421 +1   -1.0091442 +1   -3.6514275 +1
 Cl     0.66310071 +1    1.1269547 +1   -3.6444687 +1
 Cl     2.93527262 +1   -0.9647047 +1   -5.6584250 +1
 Cl    -0.46588295 +1    3.7142476 +1   -4.5819631 +1
  B    -3.55748783 +1   -2.8913237 +1   -3.5958732 +1
  B    -6.94062707 +1    0.0875621 +1   -2.5699511 +1
 Cl    -3.57743749 +1   -1.1793780 +1   -3.5544380 +1
 Cl    -5.85239857 +1    0.9265620 +1   -1.5369835 +1
 Cl    -2.45147407 +1   -3.7656159 +1   -2.6130583 +1
 Cl    -6.91889834 +1   -1.6242562 +1   -2.6183790 +1
 Cl    -4.64272043 +1   -3.7322628 +1   -4.6311013 +1
 Cl    -8.04556095 +1    0.9653222 +1   -3.5502993 +1
  B     0.46918227 +1   -2.9379651 +1   -7.9356998 +1
  B    -2.91972809 +1    0.0403292 +1   -6.9047927 +1
 Cl     0.44225204 +1   -1.2263161 +1   -7.8829548 +1
 Cl    -1.83167271 +1    0.8766113 +1   -5.8698612 +1
 Cl     1.57966291 +1   -3.8154358 +1   -6.9627720 +1
 Cl    -2.90023172 +1   -1.6713021 +1   -6.9534996 +1
 Cl    -0.62651317 +1   -3.7733013 +1   -8.9639364 +1
 Cl    -4.02231258 +1    0.9211318 +1   -7.8845980 +1
 Tv     7.98386514 +1   -0.0960954 +1   -8.6818874 +1 
 Tv    -7.12012037 +1   -5.5825554 +1   -6.6127011 +1 
 Tv     7.68272864 +1   -2.8066515 +1   -1.0909502 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(2,2,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Boron trichloride (BCl3) (ICSD 27869) (PM6-D3H4)

  B     0.09477969 +1    0.0024117 +1    0.3041708 +1
  B    -3.60710976 +1    3.2285646 +1    1.5720449 +1
 Cl     0.15748386 +1    1.7260077 +1    0.3194050 +1
 Cl    -2.48405376 +1    4.0442124 +1    2.5968747 +1
 Cl     1.13227748 +1   -0.9081121 +1    1.3385669 +1
 Cl    -3.68953444 +1    1.5049382 +1    1.5729723 +1
 Cl    -1.00798313 +1   -0.8127974 +1   -0.7419090 +1
 Cl    -4.64845211 +1    4.1416252 +1    0.5437829 +1
  B     4.77800027 +1    0.0527241 +1   -4.8296430 +1
  B     1.07659083 +1    3.2798741 +1   -3.6390262 +1
 Cl     4.86147732 +1    1.7756481 +1   -4.8267108 +1
 Cl     2.18294674 +1    4.0865047 +1   -2.5892425 +1
 Cl     5.84910486 +1   -0.8598289 +1   -3.8308422 +1
 Cl     1.01076507 +1    1.5561636 +1   -3.6582782 +1
 Cl     3.63077590 +1   -0.7567349 +1   -5.8315355 +1
 Cl     0.04087049 +1    4.1965303 +1   -4.6690526 +1
  B    -3.96077905 +1   -3.2754380 +1   -3.5305196 +1
  B    -7.71237544 +1   -0.1038152 +1   -2.3401403 +1
 Cl    -3.89763265 +1   -1.5515410 +1   -3.5059156 +1
 Cl    -6.57206611 +1    0.7139711 +1   -1.3356165 +1
 Cl    -2.92868747 +1   -4.1944519 +1   -2.4958271 +1
 Cl    -7.78675489 +1   -1.8262628 +1   -2.3370864 +1
 Cl    -5.06319588 +1   -4.0807946 +1   -4.5844844 +1
 Cl    -8.78240349 +1    0.8081379 +1   -3.3408588 +1
  B     0.69808331 +1   -3.2779417 +1   -8.6435696 +1
  B    -2.98578442 +1   -0.0391850 +1   -7.4480167 +1
 Cl     0.79085364 +1   -1.5550466 +1   -8.6357701 +1
 Cl    -1.88094792 +1    0.7709721 +1   -6.3997911 +1
 Cl     1.76385114 +1   -4.2073888 +1   -7.6544729 +1
 Cl    -3.05527491 +1   -1.7627419 +1   -7.4669613 +1
 Cl    -0.45520379 +1   -4.0748199 +1   -9.6491559 +1
 Cl    -4.01995121 +1    0.8758288 +1   -8.4801072 +1
 Tv     9.55397291 +1   -0.0329586 +1  -10.1817392 +1 
 Tv    -8.25911261 +1   -6.5045382 +1   -7.7346319 +1 
 Tv     8.82535585 +1   -3.3180590 +1   -1.1197758 +1