Time stamp: Thu Mar 11 08:55:57 2021 Tantalum(iv) tetrachloride (TaCl4) (ICSD 402406)

2074 Tantalum(iv) tetrachloride (TaCl4) (ICSD 402406)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.14   6.78  11.90  90.00 131.53  90.00    491.48  4.362         -140.1 calc'd using PM7
                                       PM7:    12.56   7.66  16.67  89.47 121.49  90.45   1367.86  1.567         -180.1 calc'd using PM7 (ref:     0.0)

                                  X-Ray                                             PM7
Feb 27 2021 @ 09:00:10
Calc'd on: Feb 26 2021 @ 04:20:04 Feb 24 2021 @ 23:52:06 ARC file 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Tantalum(iv) tetrachloride (TaCl4) (ICSD 402406)

 Ta    -0.11898826 +1    0.2317434 +1   -0.3723237 +1
 Ta    -3.85280508 +1    1.1448486 +1   -0.3142291 +1
 Ta    -3.89012517 +1   -7.1260775 +1    0.4142653 +1
 Ta     0.05899331 +1   -7.8880993 +1    0.1976738 +1
 Cl    -1.91232946 +1    1.6815775 +1   -1.8975513 +1
 Cl    -2.59892023 +1   -0.9894275 +1    0.1537655 +1
 Cl     1.34342739 +1   -5.7539708 +1    0.5809992 +1
 Cl     1.98317439 +1   -9.0628880 +1    1.3991394 +1
 Cl    -2.44811681 +1    7.5763719 +1    0.5362607 +1
 Cl    -3.41815599 +1   -5.3598135 +1   -0.9054987 +1
 Cl     0.24131398 +1   -0.9859325 +1    1.4961650 +1
 Cl     1.40845762 +1    2.0407629 +1   -0.6608595 +1
 Cl    -0.51038526 +1   -1.1577127 +1   -2.1798902 +1
 Cl    -1.44521988 +1    1.7661600 +1    1.0701077 +1
 Cl    -4.41200387 +1    1.1041238 +1    1.9812467 +1
 Cl    -5.21618904 +1   -0.7188995 +1   -1.4426517 +1
 Cl    -5.04513770 +1   -8.1296486 +1   -1.5377675 +1
 Cl    -4.55244110 +1   -6.3070122 +1    2.4667107 +1
 Cl    -1.54791927 +1   -6.2895540 +1    1.4276514 +1
 Cl    -0.68740762 +1   -7.4422964 +1   -1.9993924 +1
 Ta     7.61443625 +1    0.0392596 +1   -0.4326537 +1
 Ta     3.89141602 +1    0.7874532 +1   -0.0199438 +1
 Ta     3.79168893 +1   -7.1387889 +1    0.5998645 +1
 Ta     7.74750404 +1   -7.9446427 +1    0.0616105 +1
 Cl     5.70370991 +1    1.7917508 +1   -1.4770346 +1
 Cl     5.25273964 +1   -1.3700995 +1   -0.2107478 +1
 Cl     8.92318645 +1   -5.7277981 +1    0.1930720 +1
 Cl     9.60043708 +1   -8.9075717 +1    1.5048978 +1
 Cl     5.17757170 +1    7.6271686 +1    0.2543644 +1
 Cl     4.25180334 +1   -5.2705155 +1   -0.5630080 +1
 Cl     8.17042124 +1   -1.6278496 +1    0.9812624 +1
 Cl     8.81484194 +1    2.1423240 +1   -0.2373762 +1
 Cl     7.24791885 +1   -0.8165745 +1   -2.5392233 +1
 Cl     6.24264204 +1    0.9701046 +1    1.4734889 +1
 Cl     3.11231802 +1    1.2864855 +1    2.1619459 +1
 Cl     2.27972438 +1   -1.0097027 +1   -0.8210643 +1
 Cl     2.41028917 +1   -7.8415181 +1   -1.3755345 +1
 Cl     3.39564560 +1   -6.5505350 +1    2.8007539 +1
 Cl     6.24245606 +1   -6.4648702 +1    1.5227067 +1
 Cl     7.25157954 +1   -7.6537540 +1   -2.2317727 +1
 Tv     0.10476583 +1   -6.4101928 +1  -10.7989621 +1 
 Tv    15.32040785 +1    0.1254966 +1    0.2145628 +1 
 Tv     0.01392593 +1   16.6705212 +1    0.2311767 +1