Palladium(ii) iodide (PdI2)

Time stamp: Thu Mar 11 08:55:57 2021 Palladium(ii) iodide (PdI2)

1744 Palladium(ii) iodide (PdI2)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.00   6.69   3.80  90.00  90.00  90.00    203.38  5.882           26.4 calc'd using PM7
                                       PM7:     7.11   6.98   3.99  89.82  89.78  90.59    197.93  6.044          -17.0 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     6.24   5.92   4.29  88.60  88.89  90.27    158.16  7.564          -36.6 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4

Calc'd on: Feb 26 2021 @ 05:19:37 Feb 24 2021 @ 12:44:03 ARC file Feb 26 2021 @ 03:13:35

X-Ray data set: MERS=(1,1,2) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS Palladium(ii) iodide (PdI2) Pd 0.00000000 +1 0.0000000 +1 0.0000000 +1 Pd -5.54968652 +1 0.0000007 +1 0.0000001 +1 I -6.51343902 +1 2.4103997 +1 0.0000001 +1 I -0.75401074 +1 -1.4123982 +1 2.0433896 +1 I -0.54696290 +1 -2.1031253 +1 -1.4200480 +1 I -4.58593406 +1 -2.4103985 +1 0.0000001 +1 Pd 1.30097406 +1 3.5155242 +1 -0.6233416 +1 Pd -4.24871246 +1 3.5155248 +1 -0.6233415 +1 I -5.21246496 +1 5.9259238 +1 -0.6233415 +1 I 0.54696332 +1 2.1031260 +1 1.4200481 +1 I 0.75401116 +1 1.4123988 +1 -2.0433895 +1 I -3.28496000 +1 1.1051257 +1 -0.6233415 +1 Tv 5.76609101 +1 -1.1728000 +1 5.4200311 +1 Tv 4.03230845 +1 -2.3427248 +1 -4.7966896 +1 Tv 2.60194811 +1 7.0310483 +1 -1.2466831 +1

Optimized PM7 data set: MERS=(1,1,2) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Palladium(ii) iodide (PdI2) Pd -0.19518446 +1 0.0001292 +1 -0.0796066 +1 Pd -5.54624473 +1 -0.0899889 +1 0.0878294 +1 I -6.64739554 +1 2.4614711 +1 -0.1121174 +1 I -0.95572969 +1 -1.5203231 +1 2.2088485 +1 I -0.89571893 +1 -2.1630645 +1 -1.7979120 +1 I -4.33638961 +1 -2.6770039 +1 0.3100873 +1 Pd 1.26710177 +1 3.6579826 +1 -0.6482546 +1 Pd -4.09100534 +1 3.5750708 +1 -0.4795897 +1 I -5.30087092 +1 6.2017568 +1 -0.6986782 +1 I 0.52257349 +1 2.1485377 +1 1.7597381 +1 I 0.54830649 +1 1.4754012 +1 -2.4859044 +1 I -2.99574571 +1 1.0071089 +1 -0.2816744 +1 Tv 4.84693849 +1 -1.1136026 +1 5.0750266 +1 Tv 4.39024061 +1 -2.4707676 +1 -4.8366236 +1 Tv 2.91849541 +1 7.3374977 +1 -1.1353452 +1

Optimized PM6_D3H4 data set: MERS=(1,1,2) UHF MS=4 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Palladium(ii) iodide (PdI2) (PM6-D3H4) Pd -0.17505205 +1 0.8394541 +1 -0.1664764 +1 Pd -5.78570180 +1 -1.0695098 +1 0.2209563 +1 I -6.15612712 +1 1.6403094 +1 1.1899277 +1 I -0.75463248 +1 -0.9788855 +1 1.9205102 +1 I 0.09380368 +1 -1.8243705 +1 -1.3014595 +1 I -5.41694464 +1 -3.7318380 +1 -0.6028901 +1 Pd 1.75825668 +1 4.5618131 +1 -1.0027005 +1 Pd -3.98457832 +1 2.8886509 +1 -0.2390545 +1 I -4.69486167 +1 5.5060499 +1 -0.9904465 +1 I -0.20894060 +1 3.4300768 +1 0.9447476 +1 I 0.52465921 +1 2.4409679 +1 -2.3564408 +1 I -3.23973736 +1 0.1664597 +1 0.1776456 +1 Tv 4.24438967 +1 -1.1314899 +1 4.4267860 +1 Tv 3.59938173 +1 -2.3213641 +1 -4.0833166 +1 Tv 3.70128409 +1 7.6140572 +1 -1.3687486 +1