Mercury iodide (Hg2I2) (ICSD 36197)

Time stamp: Thu Mar 11 08:55:57 2021 Mercury iodide (Hg2I2) (ICSD 36197)

2301 Mercury iodide (Hg2I2) (ICSD 36197)

(Previous) Mercury(i) sulfate (Hg2SO4) (ICSD 15005)
(Back) Elements: Hg 2 I 2 (Z = 8) (Periodic Table)
(Next) Di-iodo(ethylenediamine) mercury(ii) iodo(ethylenediamine) mercury(ii) tri-iodo-mercury(ii) (ENTIHG)

                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    11.61   4.92   4.92  90.00  90.00  90.00    281.04  7.740           29.5 calc'd using PM7
                                       PM7:    12.04   5.85   5.85  89.98  89.94  89.91    412.41  5.275           -0.9 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    11.65   5.62   5.62  78.76 100.69 100.89    350.19  6.212          -78.4 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4

Calc'd on: Feb 26 2021 @ 06:31:02 Feb 24 2021 @ 07:38:20 ARC file Feb 28 2021 @ 18:54:07

For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

Optimized PM7 data set: Z=2 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Mercury iodide (Hg2I2) (ICSD 36197) H=-25.3 hr=hwic2002 Hg -0.24454611 +1 0.1677190 +1 -0.0072508 +1 Hg -1.06992493 +1 5.4303552 +1 0.0011409 +1 Hg -2.01675601 +1 -1.7936092 +1 0.0027244 +1 Hg -7.34660109 +1 -1.5635718 +1 -0.0037544 +1 I 1.51096740 +1 2.1061523 +1 -0.0097828 +1 I -2.79601456 +1 3.4650099 +1 0.0051951 +1 I -3.75092471 +1 -3.7524252 +1 0.0028313 +1 I -5.58883740 +1 0.3740648 +1 -0.0024502 +1 Hg 2.84874177 +1 -2.5788194 +1 -4.1221049 +1 Hg 2.02446381 +1 2.6831138 +1 -4.1370605 +1 Hg 1.08081077 +1 -4.5437616 +1 -4.1342512 +1 Hg -4.24629356 +1 -4.3161515 +1 -4.1386584 +1 I 4.60253509 +1 -0.6370023 +1 -4.1237483 +1 I 0.27082984 +1 0.7409411 +1 -4.1436950 +1 I -0.65763469 +1 -6.5014395 +1 -4.1347911 +1 I -2.50997485 +1 -2.3589681 +1 -4.1382915 +1 Hg 2.84488000 +1 -2.5780324 +1 4.1349354 +1 Hg 2.02299883 +1 2.6849328 +1 4.1212604 +1 Hg 1.07835040 +1 -4.5446126 +1 4.1394697 +1 Hg -4.24707150 +1 -4.3147442 +1 4.1362268 +1 I 4.59792197 +1 -0.6369729 +1 4.1415438 +1 I 0.27116914 +1 0.7427646 +1 4.1237031 +1 I -0.65781618 +1 -6.5013455 +1 4.1407250 +1 I -2.51003741 +1 -2.3572855 +1 4.1352374 +1 Hg 5.96430693 +1 -5.3422744 +1 -0.0032366 +1 Hg 5.13409423 +1 -0.0680228 +1 0.0053097 +1 Hg 4.19902795 +1 -7.3101154 +1 0.0061435 +1 Hg -1.13145046 +1 -7.0714249 +1 -0.0021485 +1 I 7.68919293 +1 -3.3762352 +1 -0.0064539 +1 I 3.37792235 +1 -2.0080560 +1 0.0059377 +1 I 2.43640563 +1 -9.2437419 +1 0.0047427 +1 I 0.60191131 +1 -5.1118326 +1 -0.0017717 +1 Tv 8.04010353 +1 8.9614927 +1 0.0005039 +1 Tv 6.17494637 +1 -5.5154141 +1 -8.2738336 +1 Tv 6.16886330 +1 -5.5184438 +1 8.2778693 +1

Optimized PM6_D3H4 data set: Z=2 MERS=(1,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Mercury iodide (Hg2I2) (ICSD 36197) (PM6-D3H4) H=-25.3 hr=hwic2002 Hg -1.45656031 +1 0.2080061 +1 -0.0100854 +1 Hg -2.72602813 +1 5.9499012 +1 0.0578214 +1 Hg -3.27298930 +1 -2.3925145 +1 0.0117148 +1 Hg -7.85919956 +1 -0.9348036 +1 0.0185958 +1 I -0.14178848 +1 2.4335379 +1 0.0241223 +1 I -4.36730468 +1 3.7187413 +1 0.0414081 +1 I -5.47975671 +1 -4.4301652 +1 0.0148217 +1 I -6.05967799 +1 1.1411248 +1 0.0308726 +1 Hg 2.98826433 +1 -3.9336081 +1 -3.4719139 +1 Hg 2.46141047 +1 1.5574003 +1 -3.2322863 +1 Hg 1.27660196 +1 -6.3826151 +1 -3.5744903 +1 Hg -3.30827588 +1 -5.0624856 +1 -3.7641512 +1 I 4.85767782 +1 -2.0128037 +1 -3.5806021 +1 I 0.36208655 +1 -0.5782390 +1 -3.5408321 +1 I -0.61124390 +1 -8.6662552 +1 -3.5336727 +1 I -1.47126727 +1 -3.0924002 +1 -3.9745529 +1 Hg 2.97815628 +1 -3.9804208 +1 3.4688168 +1 Hg 2.44419621 +1 1.4712845 +1 3.2563766 +1 Hg 1.25995366 +1 -6.4347963 +1 3.5378586 +1 Hg -3.30956785 +1 -5.1058765 +1 3.7732707 +1 I 4.86539772 +1 -2.0736872 +1 3.5616423 +1 I 0.51546724 +1 -0.4987753 +1 3.4975775 +1 I -0.61195651 +1 -8.7288304 +1 3.4873708 +1 I -1.44084333 +1 -3.0821582 +1 3.9789601 +1 Hg 5.89140616 +1 -4.2586991 +1 -0.0217970 +1 Hg 5.92823855 +1 2.6354425 +1 0.0101603 +1 Hg 3.71410055 +1 -6.3591966 +1 -0.0555561 +1 Hg -0.10341610 +1 -3.6130825 +1 0.0150130 +1 I 7.28540918 +1 -1.9636870 +1 0.0197854 +1 I 4.45120777 +1 0.3748597 +1 -0.0182137 +1 I 2.21410136 +1 -8.6155029 +1 -0.0337623 +1 I 2.18423815 +1 -1.9045366 +1 -0.0009851 +1 Tv 7.34946034 +1 9.0439201 +1 0.0039667 +1 Tv 5.17444863 +1 -6.9396446 +1 -7.1725081 +1 Tv 5.25277952 +1 -6.9574656 +1 7.0886038 +1