Cadmium bromide (CdBr2)

Time stamp: Thu Mar 11 08:55:57 2021 Cadmium bromide (CdBr2)

1560 Cadmium bromide (CdBr2)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     3.98   3.98  12.56  90.00  90.00 120.00    172.75  5.233          -63.5 calc'd using PM7
                                       PM7:     3.76   3.74  13.48  93.35  94.66 119.57    163.28  5.537          -72.8 calc'd using PM7 (ref:     0.0)

                                  X-Ray                                             PM7

Feb 28 2021 @ 01:15:52

Calc'd on: Feb 25 2021 @ 13:19:50 Feb 23 2021 @ 08:06:11 ARC file

X-Ray data set: MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS Cadmium bromide (CdBr2) Cd 0.00000000 +1 0.0000000 +1 0.0000000 +1 Br -2.09914726 +1 0.5164181 +1 1.7565892 +1 Br -7.48307478 +1 -1.9519619 +1 -1.3512245 +1 Br -5.09237570 +1 1.0451494 +1 -0.6756126 +1 Br 0.89408185 +1 2.6067184 +1 0.4053664 +1 Cd -6.58898502 +1 -0.6547577 +1 0.9458561 +1 Cd 0.60252916 +1 0.4027050 +1 -3.9185472 +1 Br -1.49661810 +1 0.9191231 +1 -2.1619579 +1 Br -6.88054562 +1 -1.5492569 +1 -5.2697717 +1 Br -4.48984653 +1 1.4478544 +1 -4.5941598 +1 Br 1.49661101 +1 3.0094234 +1 -3.5131808 +1 Cd -5.98645585 +1 -0.2520527 +1 -2.9726911 +1 Cd 0.60252857 +1 -3.5258431 +1 1.7565896 +1 Br -1.49661869 +1 -3.0094249 +1 3.5131789 +1 Br -6.88054621 +1 -5.4778049 +1 0.4053651 +1 Br -4.48984713 +1 -2.4806937 +1 1.0809770 +1 Br 1.49661042 +1 -0.9191246 +1 2.1619560 +1 Cd -5.98645645 +1 -4.1806008 +1 2.7024457 +1 Cd 1.20505773 +1 -3.1231381 +1 -2.1619576 +1 Br -0.89408953 +1 -2.6067199 +1 -0.4053683 +1 Br -6.27801705 +1 -5.0751000 +1 -3.5131821 +1 Br -3.88731796 +1 -2.0779887 +1 -2.8375701 +1 Br 2.09913958 +1 -0.5164196 +1 -1.7565912 +1 Cd -5.38392728 +1 -3.7778958 +1 -1.2161015 +1 Tv 1.20505832 +1 0.8054100 +1 -7.8370944 +1 Tv 1.20505714 +1 -7.0516861 +1 3.5131792 +1 Tv 11.97291398 +1 3.1231379 +1 2.1619578 +1

Optimized PM7 data set: MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Cadmium bromide (CdBr2) h=-75.6 hr=crc Cd 0.38808967 +1 -0.5162725 +1 -0.0486527 +1 Br -1.98244152 +1 0.3804524 +1 1.3444007 +1 Br -7.76049902 +1 -2.3032199 +1 -2.3417336 +1 Br -4.92537766 +1 1.3169449 +1 -0.7626670 +1 Br 1.28196716 +1 3.6192275 +1 0.4452423 +1 Cd -6.73042609 +1 -0.6221507 +1 1.3247431 +1 Cd 0.85714209 +1 -0.0124130 +1 -3.7582747 +1 Br -1.52163731 +1 0.6937077 +1 -2.2110211 +1 Br -7.30368214 +1 -2.1372973 +1 -5.8716506 +1 Br -4.38104200 +1 1.1046073 +1 -4.1471774 +1 Br 1.76464461 +1 3.8526461 +1 -3.2317708 +1 Cd -6.30486947 +1 -0.1442648 +1 -2.3937120 +1 Cd 1.02432659 +1 -3.8864558 +1 1.4624023 +1 Br -1.42982795 +1 -3.0552805 +1 3.5041004 +1 Br -7.12869428 +1 -5.6898079 +1 -0.9254388 +1 Br -4.34772302 +1 -2.0943875 +1 0.8405093 +1 Br 1.87730980 +1 0.2410968 +1 2.2032798 +1 Cd -6.09205216 +1 -3.9916107 +1 2.8546871 +1 Cd 1.44616189 +1 -3.3757881 +1 -2.2506864 +1 Br -1.00691308 +1 -2.7130698 +1 -0.1096202 +1 Br -6.63601107 +1 -5.5377921 +1 -4.5196484 +1 Br -3.78889464 +1 -2.3002142 +1 -2.5563678 +1 Br 2.37667798 +1 0.4232461 +1 -1.4628982 +1 Cd -5.70043893 +1 -3.5141079 +1 -0.8571045 +1 Tv 0.82558202 +1 0.9383782 +1 -7.4093473 +1 Tv 1.23497908 +1 -6.7309615 +1 3.0311189 +1 Tv 12.33182398 +1 4.5164688 +1 3.0576431 +1