Hydrogen iodide (HI) (ICSD 40251)

Time stamp: Thu Mar 11 08:55:57 2021 Hydrogen iodide (HI) (ICSD 40251)

1687 Hydrogen iodide (HI) (ICSD 40251)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.83  11.88   8.84  90.00  85.44  90.00    925.02  3.674           -5.7 calc'd using PM7
                                       PM7:     8.70  12.38   8.79  89.57  91.09  90.40    946.28  3.591           -8.3 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.48   8.99   8.52  89.97  88.16  89.51    649.10  5.236          -15.6 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4

Calc'd on: Feb 25 2021 @ 21:56:58 Feb 23 2021 @ 22:01:10 ARC file Feb 25 2021 @ 04:17:59

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

Optimized PM7 data set: MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Hydrogen iodide (HI) (ICSD 40251) H -1.49285959 +1 0.0232701 +1 -0.3051039 +1 H -3.93506039 +1 1.3263670 +1 -3.0294711 +1 H -5.49458219 +1 -2.3147001 +1 -0.1462829 +1 H -3.06347349 +1 -3.5399236 +1 2.6305621 +1 H -6.92354606 +1 -6.5233374 +1 -0.5170567 +1 H -1.56430721 +1 -6.6951763 +1 0.0433593 +1 H 0.31918110 +1 -7.0666603 +1 -4.5367016 +1 H -5.25317191 +1 -6.9119111 +1 -5.0518496 +1 H -5.82087904 +1 1.3081465 +1 3.9528602 +1 H -2.90413530 +1 2.0943441 +1 2.3589754 +1 H -1.10061113 +1 -3.5686270 +1 -4.2909467 +1 H -3.97435171 +1 -4.3412022 +1 -2.7291396 +1 H 0.02991595 +1 -3.4349401 +1 -0.4412290 +1 H 2.91383210 +1 -2.6706842 +1 -2.0683438 +1 H 0.99079732 +1 -0.2080389 +1 3.2629845 +1 H -1.89110854 +1 -0.8436336 +1 4.9875286 +1 I -0.46443733 +1 -0.5776747 +1 -1.4258543 +1 I -4.63709032 +1 -0.1039274 +1 -2.6673199 +1 I -6.44617891 +1 -1.7031022 +1 1.0331355 +1 I -2.22920778 +1 -2.1746081 +1 2.2914850 +1 I -6.10559410 +1 -7.1869876 +1 -1.7656099 +1 I -2.36941450 +1 -8.0890574 +1 0.3277152 +1 I -0.68274579 +1 -6.4688840 +1 -3.3929247 +1 I -4.40504908 +1 -5.5954271 +1 -5.5145376 +1 I -5.12929440 +1 0.1039715 +1 4.8155570 +1 I -3.70117707 +1 1.7282781 +1 0.9776172 +1 I -1.79177632 +1 -2.3499357 +1 -5.1333729 +1 I -3.26652280 +1 -4.0010970 +1 -1.2941432 +1 I 0.70373394 +1 -4.6928827 +1 0.3561718 +1 I 2.16710981 +1 -3.0710427 +1 -3.4686206 +1 I 0.34953091 +1 1.0845772 +1 2.4933488 +1 I -1.10193220 +1 -0.5212551 +1 6.3821950 +1 Tv 7.90001153 +1 -1.3638804 +1 3.3653283 +1 Tv -0.15668256 +1 11.4210724 +1 4.7746467 +1 Tv 3.51942684 +1 3.2093584 +1 -7.3916621 +1

Optimized PM6_D3H4 data set: MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Hydrogen iodide (HI) (ICSD 40251) (PM6-D3H4) H 0.05737134 +1 -0.1912330 +1 0.6344825 +1 H -5.03397468 +1 1.3488505 +1 -4.0499937 +1 H -6.93877573 +1 -2.8469229 +1 -1.4079557 +1 H -1.86955823 +1 -4.3735850 +1 3.2196529 +1 H -5.66208738 +1 -5.1787517 +1 1.1624219 +1 H -2.99302360 +1 -4.7281720 +1 -0.3004424 +1 H -1.21646667 +1 -6.3440055 +1 -4.9200171 +1 H -3.92054766 +1 -6.8167326 +1 -3.5118113 +1 H -5.82658647 +1 0.8423021 +1 2.9198740 +1 H -2.98067425 +1 1.0917729 +1 2.0515027 +1 H -1.05814369 +1 -3.8763208 +1 -3.7103287 +1 H -3.91279126 +1 -4.1404625 +1 -2.8970102 +1 H -0.08448401 +1 -2.6685487 +1 -0.5535263 +1 H 2.75432385 +1 -2.3895564 +1 -1.4218095 +1 H 0.97728572 +1 -1.4412611 +1 3.0132257 +1 H -1.88302342 +1 -1.6973747 +1 3.8345297 +1 I -0.31765142 +1 -0.8096061 +1 -1.1361718 +1 I -4.70507512 +1 -0.2734126 +1 -3.0601348 +1 I -6.60994581 +1 -2.2381842 +1 0.3788199 +1 I -2.15166371 +1 -2.7467763 +1 2.2137780 +1 I -6.06693511 +1 -5.7925599 +1 -0.6077288 +1 I -2.67425575 +1 -6.3384172 +1 0.6988406 +1 I -0.87013890 +1 -5.7409475 +1 -3.1258174 +1 I -4.19274223 +1 -5.1940824 +1 -4.5176524 +1 I -5.23709706 +1 -0.8772004 +1 3.4726945 +1 I -3.61155347 +1 0.1300950 +1 0.5330249 +1 I -1.59741686 +1 -2.1520116 +1 -4.2782943 +1 I -3.33713351 +1 -3.1759485 +1 -1.3643326 +1 I 0.49256167 +1 -4.3871109 +1 -0.0005543 +1 I 2.11711288 +1 -3.3694563 +1 -2.9340122 +1 I 0.45399785 +1 0.2878368 +1 2.4579885 +1 I -1.28963931 +1 -0.7195035 +1 5.3594451 +1 Tv 7.75914682 +1 -1.0652149 +1 3.2429423 +1 Tv 0.01465688 +1 8.4905645 +1 2.9548849 +1 Tv 3.68013330 +1 2.5252241 +1 -7.2601809 +1