Time stamp: Thu Mar 11 08:55:57 2021
Krypton difluoride (KrF2) (ICSD 23534)
1262 Krypton difluoride (KrF2) (ICSD 23534)
(Previous) Krypton (Kr) (ICSD 9785)
(Back) Elements:
Kr 1
F 2
(Z = 16)
(Periodic Table)
(Next) (Cyclopentadienyl)-(18-crown-6)-rubidium dimethoxyethane solvate (QEXTIW)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 5.83 4.58 4.58 90.00 90.00 90.00 122.50 3.302 -114.6 calc'd using PM7
PM7: 4.20 4.69 4.38 91.31 95.02 88.94 85.98 4.704 -228.6 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 4.38 4.44 4.52 90.10 90.03 90.14 87.82 4.606 -234.1 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 23:38:30 |
Feb 24 2021 @ 01:34:26
ARC file |
Feb 28 2021 @ 19:15:13 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Krypton difluoride (KrF2) (ICSD 23534)
Kr 0.48390187 +1 -0.4542906 +1 -0.4842507 +1
Kr -3.28133406 +1 -0.4337536 +1 0.0008009 +1
F 2.05201831 +1 1.3327272 +1 -0.5299652 +1
F -4.78472560 +1 -1.8769270 +1 -1.3992634 +1
F -2.46297774 +1 -0.1189478 +1 2.2771839 +1
F -1.48625913 +1 -1.7391529 +1 -0.7588120 +1
Kr 2.92477245 +1 -3.5686809 +1 -0.4121926 +1
Kr -0.94716629 +1 -3.9126670 +1 0.0902627 +1
F 4.71059694 +1 -1.9715682 +1 -0.3760924 +1
F 0.35919683 +1 -2.8733062 +1 -2.0090615 +1
F -0.69171397 +1 -4.0022278 +1 2.5302177 +1
F 1.00676424 +1 -5.0877857 +1 -0.7176283 +1
Kr 3.32640506 +1 1.8935656 +1 3.4925211 +1
Kr -0.45784884 +1 1.4215743 +1 2.8165366 +1
F 5.13652140 +1 3.1651397 +1 2.3932475 +1
F -1.21531914 +1 1.1188417 +1 0.4216517 +1
F -1.82481009 +1 0.4508708 +1 4.7565375 +1
F 1.57476196 +1 0.2392021 +1 1.7433804 +1
Kr 6.07777660 +1 -1.2865516 +1 3.5174510 +1
Kr 2.12276605 +1 -1.8572890 +1 3.0425936 +1
F 7.72342402 +1 0.0112951 +1 2.3848295 +1
F 1.04433649 +1 -2.4934736 +1 0.8684944 +1
F 2.72086370 +1 -0.0992799 +1 4.8654447 +1
F 3.94503496 +1 -3.1602028 +1 1.8670921 +1
Kr 2.75134982 +1 2.0812586 +1 -2.6940645 +1
Kr -0.64465131 +1 1.5801940 +1 -3.6817549 +1
F 4.70316799 +1 3.4674203 +1 -2.5179355 +1
F -1.90988292 +1 0.8682261 +1 -5.6061001 +1
F -2.27995451 +1 0.4435830 +1 -2.1941980 +1
F 1.11129767 +1 0.3461997 +1 -2.6512329 +1
Kr 5.31498925 +1 -1.4464558 +1 -2.6033956 +1
Kr 1.94839685 +1 -1.6676933 +1 -3.6371742 +1
F 7.23361755 +1 0.1230648 +1 -2.3423984 +1
F 1.82998545 +1 -1.6110012 +1 -6.1296856 +1
F 2.66487516 +1 -1.2322087 +1 -1.2682307 +1
F 3.55908793 +1 -3.1066606 +1 -2.6206974 +1
Kr 5.17957227 +1 3.6760110 +1 -0.0969106 +1
Kr 1.42251213 +1 3.4857799 +1 0.3804569 +1
F 6.67862649 +1 5.3394202 +1 1.4297811 +1
F 0.49814223 +1 2.8765808 +1 -1.8856604 +1
F 1.31516876 +1 3.1038256 +1 2.8009549 +1
F 3.45656153 +1 2.3327400 +1 1.0471053 +1
Kr 7.81328721 +1 0.0436321 +1 0.0032218 +1
Kr 3.87016359 +1 0.0993117 +1 0.4082451 +1
F 9.52551468 +1 1.8200986 +1 1.5568858 +1
F 5.01647697 +1 1.1999388 +1 -1.5106464 +1
F 4.01895266 +1 -0.3578308 +1 2.7860303 +1
F 5.91941169 +1 -0.8480380 +1 1.1559463 +1
Tv 5.01706846 +1 -6.7443784 +1 0.1899328 +1
Tv 5.32117957 +1 3.9304278 +1 6.6580902 +1
Tv 4.48318042 +1 4.1130830 +1 -6.2932233 +1
Optimized PM6_D3H4 data set:
MERS=(2,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Krypton difluoride (KrF2) (ICSD 23534) (PM6-D3H4)
Kr 0.56648595 +1 0.1277655 +1 -0.4811745 +1
Kr -3.09669763 +1 -0.1422664 +1 0.2273364 +1
F 2.64804662 +1 1.3616530 +1 -1.0745632 +1
F -4.88976578 +1 -0.5908743 +1 -1.4680785 +1
F -2.69729473 +1 0.3068161 +1 2.6010055 +1
F -2.44983060 +1 -2.2855979 +1 -0.5473806 +1
Kr 3.43904963 +1 -3.3768539 +1 -0.5004456 +1
Kr -0.45045631 +1 -3.4965245 +1 0.0650224 +1
F 5.23762013 +1 -2.1425151 +1 0.3081406 +1
F -1.44544744 +1 -5.2520921 +1 -1.4442784 +1
F -0.05630286 +1 -3.2240293 +1 2.5204115 +1
F 1.54731582 +1 -4.0732018 +1 -1.8404786 +1
Kr 3.14423003 +1 2.0139521 +1 2.8234157 +1
Kr -0.66696768 +1 1.7376601 +1 2.7686478 +1
F 5.32747228 +1 1.9841591 +1 4.0071623 +1
F -1.36564152 +1 1.5093679 +1 0.4207158 +1
F -0.76882119 +1 1.7405776 +1 6.7086109 +1
F 1.33752709 +1 0.4993237 +1 3.4656423 +1
Kr 5.69075937 +1 -1.6647134 +1 2.6324974 +1
Kr 2.00048232 +1 -1.7322869 +1 2.7517130 +1
F 6.62228796 +1 0.0603705 +1 1.0242541 +1
F -0.52870045 +1 -0.8524762 +1 1.4774275 +1
F 1.09628502 +1 -1.9634028 +1 5.0293769 +1
F 3.88051058 +1 -3.0779286 +1 1.8695166 +1
Kr 2.91024920 +1 1.7619215 +1 -3.4830120 +1
Kr -0.91617287 +1 1.5357097 +1 -3.6080369 +1
F 3.62976332 +1 3.6952563 +1 -2.2050703 +1
F -2.89746477 +1 0.2386403 +1 -3.8394947 +1
F -1.63410653 +1 0.1667539 +1 -1.7444789 +1
F 1.06165136 +1 0.2931074 +1 -2.8756828 +1
Kr 5.49055936 +1 -1.7832866 +1 -3.4998719 +1
Kr 1.59077923 +1 -1.9805132 +1 -3.4938068 +1
F 7.44856371 +1 -0.3789847 +1 -3.2292681 +1
F 2.32650963 +1 -1.1697785 +1 -5.6654797 +1
F 1.59944047 +1 -2.0274837 +1 0.3455591 +1
F 3.65690571 +1 -3.2294264 +1 -4.0116968 +1
Kr 5.76199566 +1 3.8382420 +1 -0.9596752 +1
Kr 2.00464158 +1 3.7298454 +1 -0.3821751 +1
F 6.41065669 +1 5.5986787 +1 0.7142387 +1
F 0.15121349 +1 3.0022990 +1 -1.9121079 +1
F 1.28003337 +1 1.8732838 +1 1.1492208 +1
F 4.82190980 +1 2.4222859 +1 0.9417844 +1
Kr 8.24177050 +1 0.4287789 +1 -0.9617683 +1
Kr 4.61217479 +1 0.1427483 +1 -0.3375798 +1
F 10.52007234 +1 1.8770339 +1 -0.2718097 +1
F 3.49975590 +1 -1.3636283 +1 -1.9758783 +1
F 3.74169305 +1 -0.1273602 +1 1.8949280 +1
F 6.41854520 +1 -1.2046089 +1 -1.4040504 +1
Tv 5.21175976 +1 -7.0369716 +1 -0.0597760 +1
Tv 5.41396584 +1 3.9878512 +1 5.7938770 +1
Tv 4.70098640 +1 3.5462498 +1 -6.8580869 +1