Time stamp: Thu Mar 11 08:55:57 2021
Germanium (Ge) (ICSD 636535) cubic
1109 Germanium (Ge) (ICSD 636535) cubic
(Previous) Germanium (Ge) (ICSD 256961) hexagonal
(Back) Elements:
Ge 1
(Z = 64)
(Periodic Table)
(Next) Germanium(ii) fluoride (GeF2)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 5.66 5.66 5.66 90.00 90.00 90.00 181.08 5.325 -2.1 calc'd using PM7
PM7: 5.62 5.62 5.61 89.70 89.81 90.02 177.15 5.444 -2.4 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 5.65 5.65 5.65 89.99 89.96 90.03 180.05 5.356 -2.3 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 21:12:52 |
Feb 23 2021 @ 20:00:48
ARC file |
Feb 28 2021 @ 19:49:47 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
RELSCF=10 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Germanium (Ge) (ICSD 636535) cubic
h=0 hr=element
Ge -0.02553030 +1 -0.0037314 +1 0.0005837 +1
Ge 2.40612777 +1 0.0062020 +1 0.0035581 +1
Ge 3.20908554 +1 -2.2887336 +1 0.0129594 +1
Ge -0.83606289 +1 2.2879889 +1 0.0040894 +1
Ge 3.23396713 +1 1.1334157 +1 1.9931866 +1
Ge -0.82795655 +1 -1.1467353 +1 -1.9899198 +1
Ge 3.24706799 +1 1.1296141 +1 -1.9813236 +1
Ge -0.84014391 +1 -1.1471512 +1 1.9876706 +1
Ge -3.26926285 +1 2.2814186 +1 -3.9812058 +1
Ge -0.83678336 +1 2.2844701 +1 -3.9751389 +1
Ge -0.01175753 +1 -0.0026357 +1 -3.9750699 +1
Ge -4.07215814 +1 4.5765989 +1 -3.9936645 +1
Ge -0.00391787 +1 3.4100213 +1 -1.9865346 +1
Ge -4.08021729 +1 1.1447905 +1 -5.9723670 +1
Ge -0.00968438 +1 3.4203007 +1 -5.9600215 +1
Ge -4.08109868 +1 1.1442974 +1 -1.9905172 +1
Ge -3.27057107 +1 2.2932149 +1 3.9785757 +1
Ge -0.83821129 +1 2.2864103 +1 3.9706510 +1
Ge -0.03140342 +1 -0.0070063 +1 3.9778039 +1
Ge -4.09311017 +1 4.5813847 +1 3.9630103 +1
Ge -0.01727393 +1 3.3982236 +1 5.9715594 +1
Ge -4.08309393 +1 1.1475169 +1 1.9928752 +1
Ge -0.00745963 +1 3.4239763 +1 1.9881177 +1
Ge -4.09729378 +1 1.1418963 +1 5.9548482 +1
Ge -6.51264139 +1 4.5793510 +1 -0.0001888 +1
Ge -4.07988777 +1 4.5748164 +1 -0.0048801 +1
Ge -3.26979597 +1 2.2826135 +1 0.0001355 +1
Ge -7.34646227 +1 6.8633764 +1 -0.0129280 +1
Ge -3.25237855 +1 5.7113308 +1 1.9794618 +1
Ge -7.31881818 +1 3.4467747 +1 -1.9959970 +1
Ge -3.25800886 +1 5.7012739 +1 -1.9973068 +1
Ge -7.34225803 +1 3.4289181 +1 1.9752220 +1
Ge -3.26806345 +1 -4.5721887 +1 0.0019786 +1
Ge -0.83658819 +1 -4.5842882 +1 0.0056625 +1
Ge -0.02380394 +1 -6.8764120 +1 0.0108681 +1
Ge -4.08025818 +1 -2.2798247 +1 0.0026490 +1
Ge -0.03884662 +1 -3.4430182 +1 1.9997072 +1
Ge -4.09400636 +1 -5.7066574 +1 -1.9844719 +1
Ge -0.01346670 +1 -3.4390450 +1 -1.9767343 +1
Ge -4.09813857 +1 -5.6989013 +1 1.9915849 +1
Ge -6.50879594 +1 -2.2880107 +1 -3.9656423 +1
Ge -4.07672752 +1 -2.2923979 +1 -3.9702352 +1
Ge -3.26322061 +1 -4.5823604 +1 -3.9758638 +1
Ge -7.32157837 +1 0.0041729 +1 -3.9760251 +1
Ge -3.26033114 +1 -1.1452963 +1 -1.9860382 +1
Ge -7.32989270 +1 -3.4081865 +1 -5.9616747 +1
Ge -3.25968379 +1 -1.1446036 +1 -5.9540976 +1
Ge -7.34810511 +1 -3.4266629 +1 -1.9869235 +1
Ge -6.51555417 +1 -2.2903193 +1 3.9825938 +1
Ge -4.08386398 +1 -2.2834992 +1 3.9872669 +1
Ge -3.28148755 +1 -4.5785735 +1 3.9899537 +1
Ge -7.34517423 +1 -0.0045083 +1 3.9717857 +1
Ge -3.27742584 +1 -1.1477132 +1 5.9813537 +1
Ge -7.34188898 +1 -3.4089380 +1 1.9861549 +1
Ge -3.27350622 +1 -1.1450150 +1 1.9967086 +1
Ge -7.35240633 +1 -3.4358924 +1 5.9566776 +1
Ge -9.75390783 +1 0.0005238 +1 -0.0011126 +1
Ge -7.32118009 +1 0.0054857 +1 -0.0006031 +1
Ge -6.51267849 +1 -2.2881989 +1 -0.0067740 +1
Ge -10.57848719 +1 2.2877782 +1 -0.0079734 +1
Ge -6.51513914 +1 1.1415534 +1 1.9928813 +1
Ge -10.57954970 +1 -1.1279873 +1 -1.9903747 +1
Ge -6.51354867 +1 1.1519265 +1 -1.9882761 +1
Ge -10.61433473 +1 -1.1308319 +1 1.9715317 +1
Tv -6.47340633 +1 4.5849368 +1 -7.9655994 +1
Tv -6.51328951 +1 4.5789887 +1 7.9332331 +1
Tv -6.52183477 +1 -9.1251788 +1 -0.0038203 +1
Optimized PM6_D3H4 data set:
MERS=(2,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Germanium (Ge) (ICSD 636535) cubic (PM6-D3H4)
Ge -0.00598440 +1 -0.0003313 +1 0.0000856 +1
Ge 2.43905472 +1 0.0010745 +1 -0.0010710 +1
Ge 3.25201044 +1 -2.3046963 +1 -0.0018648 +1
Ge -0.81953530 +1 2.3052583 +1 0.0006047 +1
Ge 3.25985536 +1 1.1508604 +1 1.9947457 +1
Ge -0.82435559 +1 -1.1519314 +1 -1.9962413 +1
Ge 3.25089461 +1 1.1526801 +1 -1.9984634 +1
Ge -0.82039190 +1 -1.1508530 +1 1.9980957 +1
Ge -3.27008310 +1 2.3045638 +1 -3.9940678 +1
Ge -0.82463357 +1 2.3057792 +1 -3.9921141 +1
Ge -0.01122928 +1 -0.0006086 +1 -3.9953102 +1
Ge -4.08237032 +1 4.6106442 +1 -3.9932344 +1
Ge -0.00386096 +1 3.4567499 +1 -1.9967164 +1
Ge -4.08607080 +1 1.1513570 +1 -5.9900636 +1
Ge -0.00952493 +1 3.4526797 +1 -5.9914450 +1
Ge -4.08393759 +1 1.1530385 +1 -1.9970193 +1
Ge -3.26523648 +1 2.3072763 +1 3.9960306 +1
Ge -0.82011552 +1 2.3073369 +1 3.9943867 +1
Ge -0.00397154 +1 0.0025404 +1 3.9940441 +1
Ge -4.08052217 +1 4.6123385 +1 3.9960735 +1
Ge -0.00430758 +1 3.4568292 +1 5.9917137 +1
Ge -4.08057980 +1 1.1546308 +1 1.9990556 +1
Ge -0.00275464 +1 3.4570848 +1 1.9973031 +1
Ge -4.07918729 +1 1.1544594 +1 5.9926459 +1
Ge -6.52554109 +1 4.6075252 +1 0.0012540 +1
Ge -4.08056360 +1 4.6088342 +1 -0.0004247 +1
Ge -3.26524746 +1 2.3033068 +1 -0.0001461 +1
Ge -7.34091608 +1 6.9128218 +1 0.0027806 +1
Ge -3.26495322 +1 5.7595793 +1 1.9965702 +1
Ge -7.34264303 +1 3.4569987 +1 -1.9955095 +1
Ge -3.26668854 +1 5.7630001 +1 -1.9965553 +1
Ge -7.34092145 +1 3.4570547 +1 1.9982169 +1
Ge -3.26839424 +1 -4.6091740 +1 0.0029582 +1
Ge -0.82338523 +1 -4.6096772 +1 0.0002505 +1
Ge -0.01123356 +1 -6.9154806 +1 -0.0046325 +1
Ge -4.08386143 +1 -2.3041140 +1 0.0012199 +1
Ge -0.00781847 +1 -3.4571598 +1 1.9962502 +1
Ge -4.08479070 +1 -5.7574234 +1 -1.9970385 +1
Ge -0.01223466 +1 -3.4578671 +1 -1.9976873 +1
Ge -4.08352616 +1 -5.7615288 +1 1.9987655 +1
Ge -6.53055655 +1 -2.3071139 +1 -3.9936201 +1
Ge -4.08539144 +1 -2.3037741 +1 -3.9946523 +1
Ge -3.27217025 +1 -4.6094066 +1 -3.9965404 +1
Ge -7.34619864 +1 -0.0020365 +1 -3.9924648 +1
Ge -3.26953549 +1 -1.1532083 +1 -1.9968130 +1
Ge -7.34540817 +1 -3.4581943 +1 -5.9907220 +1
Ge -3.27395087 +1 -1.1543717 +1 -5.9943859 +1
Ge -7.34756439 +1 -3.4553005 +1 -1.9948345 +1
Ge -6.52787482 +1 -2.3040111 +1 3.9923513 +1
Ge -4.08289666 +1 -2.3015806 +1 3.9930317 +1
Ge -3.26785023 +1 -4.6074576 +1 3.9936792 +1
Ge -7.33996091 +1 0.0023080 +1 3.9955364 +1
Ge -3.26436276 +1 -1.1506865 +1 5.9888752 +1
Ge -7.34578464 +1 -3.4548389 +1 1.9963748 +1
Ge -3.26577049 +1 -1.1506980 +1 1.9968298 +1
Ge -7.34295667 +1 -3.4541286 +1 5.9894336 +1
Ge -9.79117820 +1 -0.0000272 +1 0.0003020 +1
Ge -7.34649866 +1 0.0024440 +1 0.0007795 +1
Ge -6.52940414 +1 -2.3026403 +1 -0.0002646 +1
Ge -10.60334086 +1 2.3050377 +1 -0.0001898 +1
Ge -6.52620562 +1 1.1520422 +1 1.9973961 +1
Ge -10.60977148 +1 -1.1493389 +1 -1.9956422 +1
Ge -6.52942619 +1 1.1513587 +1 -1.9967720 +1
Ge -10.60350298 +1 -1.1506251 +1 1.9979043 +1
Tv -6.52374957 +1 4.6083435 +1 -7.9850825 +1
Tv -6.51349520 +1 4.6114769 +1 7.9899599 +1
Tv -6.52606268 +1 -9.2169210 +1 0.0013849 +1