Palladium(ii) iodide (PdI2)

1671 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            3.9 calc'd using PM7
                                       PM7:     7.11   6.98   3.99  89.82  89.78  90.60    197.93  6.044          -17.0 calc'd using PM7
                                       PM6:     6.23   5.92   4.29  88.63  88.71  90.32    158.46  7.550          -35.5 calc'd using PM6

                                  X-Ray                                             PM7                                            PM6

X-Ray data set: MERS=(1,1,2) GNORM=4 UHF MS=4 1SCF Palladium(ii) iodide (PdI2) Pd 0.00000000 +1 0.00000000 +1 0.00000000 +1 Pd -5.54968652 +1 0.00000066 +1 0.00000006 +1 I -6.51343902 +1 2.41039965 +1 0.00000006 +1 I -0.75401074 +1 -1.41239815 +1 2.04338961 +1 I -0.54696290 +1 -2.10312534 +1 -1.42004798 +1 I -4.58593406 +1 -2.41039845 +1 0.00000009 +1 Pd 1.30097406 +1 3.51552415 +1 -0.62334155 +1 Pd -4.24871246 +1 3.51552481 +1 -0.62334149 +1 I -5.21246496 +1 5.92592380 +1 -0.62334149 +1 I 0.54696332 +1 2.10312599 +1 1.42004806 +1 I 0.75401116 +1 1.41239881 +1 -2.04338953 +1 I -3.28496000 +1 1.10512569 +1 -0.62334146 +1 Tv 5.76609101 +1 -1.17279997 +1 5.42003108 +1 Tv 4.03230845 +1 -2.34272484 +1 -4.79668960 +1 Tv 2.60194811 +1 7.03104830 +1 -1.24668309 +1

Optimized PM7 data set: MERS=(1,1,2) GNORM=4 UHF MS=4 Palladium(ii) iodide (PdI2) Pd -0.19518446 +1 0.00012917 +1 -0.07960662 +1 Pd -5.54624473 +1 -0.08998894 +1 0.08782939 +1 I -6.64739554 +1 2.46147109 +1 -0.11211739 +1 I -0.95572969 +1 -1.52032314 +1 2.20884851 +1 I -0.89571893 +1 -2.16306450 +1 -1.79791200 +1 I -4.33638961 +1 -2.67700388 +1 0.31008728 +1 Pd 1.26710177 +1 3.65798259 +1 -0.64825461 +1 Pd -4.09100534 +1 3.57507079 +1 -0.47958973 +1 I -5.30087092 +1 6.20175676 +1 -0.69867820 +1 I 0.52257349 +1 2.14853765 +1 1.75973813 +1 I 0.54830649 +1 1.47540120 +1 -2.48590444 +1 I -2.99574571 +1 1.00710892 +1 -0.28167438 +1 Tv 4.84693849 +1 -1.11360261 +1 5.07502663 +1 Tv 4.39024061 +1 -2.47076755 +1 -4.83662363 +1 Tv 2.91849541 +1 7.33749774 +1 -1.13534518 +1

Optimized PM6 data set: MERS=(1,1,2) GNORM=4 UHF MS=4 PM6 Palladium(ii) iodide (PdI2) Pd -0.16954812 +1 0.83909713 +1 -0.16761404 +1 Pd -5.78469207 +1 -1.07021921 +1 0.21122588 +1 I -6.16731771 +1 1.63841172 +1 1.18059828 +1 I -0.76401694 +1 -0.98786083 +1 1.91553770 +1 I 0.08274104 +1 -1.82037577 +1 -1.30589137 +1 I -5.41011139 +1 -3.73352189 +1 -0.59270629 +1 Pd 1.75704936 +1 4.56067148 +1 -0.99979602 +1 Pd -3.98363975 +1 2.89875067 +1 -0.23893667 +1 I -4.68431297 +1 5.50689415 +1 -0.98785544 +1 I -0.20283234 +1 3.43123725 +1 0.95497032 +1 I 0.52582114 +1 2.43595373 +1 -2.35299510 +1 I -3.23874883 +1 0.17098287 +1 0.17224796 +1 Tv 4.24714224 +1 -1.11863227 +1 4.42239845 +1 Tv 3.60267893 +1 -2.31894710 +1 -4.09272794 +1 Tv 3.70443425 +1 7.62625974 +1 -1.35719736 +1