Time stamp: Thu Mar 11 08:55:57 2021
Arsenic (As) (ICSD 609832) orthorhombic
1124 Arsenic (As) (ICSD 609832) orthorhombic
(Previous) Arsenic (As) (ICSD 16516) hexagonal
(Back) Elements:
As 1
(Z = 72)
(Periodic Table)
(Next) Arsenic(iii) fluoride (AsF3)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 4.47 11.00 3.65 90.00 90.00 90.00 179.47 5.546 -18.7 calc'd using PM7
PM7: 5.13 10.20 3.84 89.39 90.00 90.44 200.79 4.957 -21.3 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 5.16 10.07 3.84 66.43 89.93 90.26 182.81 5.445 -18.2 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 12:51:59 |
Feb 23 2021 @ 04:17:35
ARC file |
Feb 24 2021 @ 02:47:22 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(3,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic (As) (ICSD 609832) orthorhombic
h=0 hr=element
As 0.17249630 +1 0.4256662 +1 0.6834102 +1
As -2.33416770 +1 0.4552232 +1 0.7095917 +1
As 0.81232552 +1 -0.0808221 +1 3.0476272 +1
As -0.91948597 +1 1.1052832 +1 4.4190996 +1
As -4.51209159 +1 0.2355605 +1 3.4931277 +1
As 2.35431965 +1 -2.2722916 +1 0.4150438 +1
As -3.85592053 +1 2.6461332 +1 3.3576225 +1
As 3.77427424 +1 1.2764768 +1 1.6101148 +1
As -1.87919473 +1 -2.6329970 +1 -2.8884433 +1
As -4.38528547 +1 -2.5977397 +1 -2.8521750 +1
As -1.23849394 +1 -3.1377954 +1 -0.5238986 +1
As -2.98029143 +1 -1.9567257 +1 0.8422336 +1
As -6.56763127 +1 -2.8147502 +1 -0.0802551 +1
As 0.29973146 +1 -5.3247485 +1 -3.1539680 +1
As -5.92330196 +1 -0.4006682 +1 -0.2065311 +1
As 1.70920856 +1 -1.7709013 +1 -1.9487045 +1
As -3.93115408 +1 -5.6871578 +1 -6.4485186 +1
As -6.43817675 +1 -5.6535352 +1 -6.4159823 +1
As -3.29517461 +1 -6.1900127 +1 -4.0818811 +1
As -5.03952094 +1 -5.0090610 +1 -2.7194124 +1
As -8.63639639 +1 -5.8688844 +1 -3.6384108 +1
As -1.76968967 +1 -8.3880081 +1 -6.7210549 +1
As -7.99085170 +1 -3.4567881 +1 -3.7683502 +1
As -0.35589977 +1 -4.8203687 +1 -5.5149870 +1
As 0.17272545 +1 3.3395230 +1 -1.8146505 +1
As -2.33394523 +1 3.3700270 +1 -1.7874213 +1
As 0.82363619 +1 2.8368479 +1 0.5476131 +1
As -0.91354996 +1 4.0169042 +1 1.9208599 +1
As -4.50632064 +1 3.1489001 +1 0.9938592 +1
As 2.35955657 +1 0.6407666 +1 -2.0895986 +1
As -3.85166162 +1 5.5600164 +1 0.8520679 +1
As 3.77916410 +1 4.1870373 +1 -0.8917516 +1
As -1.88028024 +1 0.2805852 +1 -5.3851726 +1
As -4.38675742 +1 0.3167734 +1 -5.3502574 +1
As -1.23382818 +1 -0.2194567 +1 -3.0214429 +1
As -2.97862478 +1 0.9557352 +1 -1.6549712 +1
As -6.56216617 +1 0.1017109 +1 -2.5726734 +1
As 0.30428308 +1 -2.4114087 +1 -5.6576671 +1
As -5.91756210 +1 2.5153616 +1 -2.7130656 +1
As 1.71371382 +1 1.1428163 +1 -4.4538266 +1
As -3.93096375 +1 -2.7719564 +1 -8.9454287 +1
As -6.43839260 +1 -2.7404179 +1 -8.9138176 +1
As -3.28852335 +1 -3.2722352 +1 -6.5801950 +1
As -5.03425597 +1 -2.0967821 +1 -5.2153401 +1
As -8.62937182 +1 -2.9548261 +1 -6.1337472 +1
As -1.76350027 +1 -5.4767099 +1 -9.2233615 +1
As -7.98537819 +1 -0.5423238 +1 -6.2738685 +1
As -0.35180814 +1 -1.9081587 +1 -8.0190470 +1
As 0.17571446 +1 6.2504422 +1 -4.3154639 +1
As -2.33054346 +1 6.2825942 +1 -4.2904417 +1
As 0.82436491 +1 5.7501151 +1 -1.9527330 +1
As -0.90988208 +1 6.9309585 +1 -0.5783940 +1
As -4.50839028 +1 6.0631646 +1 -1.5092015 +1
As 2.35750155 +1 3.5564884 +1 -4.5916437 +1
As -3.84538383 +1 8.4724037 +1 -1.6425985 +1
As 3.78336693 +1 7.1054664 +1 -3.3914925 +1
As -1.87522967 +1 3.1929211 +1 -7.8853564 +1
As -4.38139349 +1 3.2298966 +1 -7.8530525 +1
As -1.22777831 +1 2.6920876 +1 -5.5208918 +1
As -2.97087901 +1 3.8690669 +1 -4.1540769 +1
As -6.56352349 +1 3.0123845 +1 -5.0782327 +1
As 0.30364608 +1 0.5028324 +1 -8.1574444 +1
As -5.91175790 +1 5.4234568 +1 -5.2137917 +1
As 1.72041793 +1 4.0564823 +1 -6.9586965 +1
As -3.93166800 +1 0.1399955 +1 -11.4455907 +1
As -6.43849407 +1 0.1754742 +1 -11.4151922 +1
As -3.28489181 +1 -0.3587940 +1 -9.0807096 +1
As -5.03003408 +1 0.8177576 +1 -7.7155265 +1
As -8.63156524 +1 -0.0431764 +1 -8.6377033 +1
As -1.76525484 +1 -2.5639504 +1 -11.7213082 +1
As -7.97914689 +1 2.3669406 +1 -8.7735630 +1
As -0.34295914 +1 1.0068357 +1 -10.5210539 +1
Tv -6.17663338 +1 -9.1677734 +1 -10.6993979 +1
Tv 9.37258073 +1 -2.5485536 +1 -3.1131182 +1
Tv 0.01927291 +1 8.7406169 +1 -7.5004075 +1
Optimized PM6_D3H4 data set:
MERS=(3,1,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Arsenic (As) (ICSD 609832) orthorhombic (PM6-D3H4)
As -0.37393005 +1 0.4484153 +1 1.0035636 +1
As -2.86222668 +1 0.7922177 +1 0.6694738 +1
As -0.13264079 +1 0.0651686 +1 3.4185581 +1
As -1.77268317 +1 1.6335256 +1 4.5297530 +1
As -5.28818712 +1 -0.2415590 +1 4.4750007 +1
As 1.27190176 +1 -1.1251864 +1 -0.0969793 +1
As -4.26181685 +1 1.9783027 +1 4.1900175 +1
As 3.14905517 +1 2.3195384 +1 1.0588150 +1
As -2.48737613 +1 -2.6159065 +1 -2.5694402 +1
As -4.97433307 +1 -2.2739182 +1 -2.9001363 +1
As -2.24798042 +1 -2.9980052 +1 -0.1518237 +1
As -3.89013840 +1 -1.4264040 +1 0.9553755 +1
As -7.40189884 +1 -3.3060039 +1 0.9048244 +1
As -0.84132989 +1 -4.1910669 +1 -3.6670001 +1
As -6.37710366 +1 -1.0850845 +1 0.6193462 +1
As 1.03187899 +1 -0.7419802 +1 -2.5175336 +1
As -4.60264533 +1 -5.6795338 +1 -6.1391867 +1
As -7.09255307 +1 -5.3369587 +1 -6.4746305 +1
As -4.36141982 +1 -6.0619091 +1 -3.7213388 +1
As -6.00335976 +1 -4.4919590 +1 -2.6126237 +1
As -9.51775164 +1 -6.3703451 +1 -2.6652751 +1
As -2.95807714 +1 -7.2528734 +1 -7.2410119 +1
As -8.49027892 +1 -4.1491554 +1 -2.9506819 +1
As -1.08289749 +1 -3.8070002 +1 -6.0860829 +1
As 0.42358390 +1 3.0549839 +1 -1.7051660 +1
As -2.06214563 +1 3.3933588 +1 -2.0458934 +1
As 0.66055729 +1 2.6641777 +1 0.7154595 +1
As -0.97577966 +1 4.2360310 +1 1.8247625 +1
As -4.50268605 +1 2.3666643 +1 1.7708296 +1
As 2.06171226 +1 1.4779408 +1 -2.8099393 +1
As -3.46471081 +1 4.5796754 +1 1.4805105 +1
As 3.94722406 +1 4.9213103 +1 -1.6567076 +1
As -1.68986562 +1 -0.0093224 +1 -5.2760301 +1
As -4.17567861 +1 0.3282212 +1 -5.6141661 +1
As -1.45485664 +1 -0.3998009 +1 -2.8555692 +1
As -3.09176892 +1 1.1741420 +1 -1.7501196 +1
As -6.61661393 +1 -0.6972825 +1 -1.7994370 +1
As -0.05193959 +1 -1.5870337 +1 -6.3786312 +1
As -5.58026024 +1 1.5152533 +1 -2.0900055 +1
As 1.83036889 +1 1.8593151 +1 -5.2308956 +1
As -3.80460513 +1 -3.0740480 +1 -8.8462734 +1
As -6.29263986 +1 -2.7343680 +1 -9.1889377 +1
As -3.56841508 +1 -3.4643990 +1 -6.4257988 +1
As -5.20531362 +1 -1.8910248 +1 -5.3196076 +1
As -8.73151841 +1 -3.7621562 +1 -5.3701516 +1
As -2.16899734 +1 -4.6499815 +1 -9.9538302 +1
As -7.69447539 +1 -1.5487140 +1 -5.6611766 +1
As -0.28244977 +1 -1.2052213 +1 -8.7995863 +1
As 1.21945241 +1 5.6516730 +1 -4.4160504 +1
As -1.26915357 +1 5.9937801 +1 -4.7480134 +1
As 1.45965204 +1 5.2697553 +1 -1.9959371 +1
As -0.18387334 +1 6.8392103 +1 -0.8909192 +1
As -3.70020838 +1 4.9691388 +1 -0.9393678 +1
As 2.86031205 +1 4.0778874 +1 -5.5186693 +1
As -2.67291933 +1 7.1884518 +1 -1.2273731 +1
As 4.73328593 +1 7.5298069 +1 -4.3619171 +1
As -0.89379370 +1 2.5879109 +1 -7.9857002 +1
As -3.38212553 +1 2.9286122 +1 -8.3160645 +1
As -0.65577090 +1 2.2064119 +1 -5.5664881 +1
As -2.30022703 +1 3.7774842 +1 -4.4649659 +1
As -5.81404585 +1 1.9051765 +1 -4.5099335 +1
As 0.74694226 +1 1.0127838 +1 -9.0870903 +1
As -4.78821907 +1 4.1249631 +1 -4.7973485 +1
As 2.61621918 +1 4.4681771 +1 -7.9370560 +1
As -3.00883324 +1 -0.4756896 +1 -11.5564962 +1
As -5.49861472 +1 -0.1344993 +1 -11.8908605 +1
As -2.77052057 +1 -0.8586099 +1 -9.1375991 +1
As -4.41372636 +1 0.7121769 +1 -8.0336701 +1
As -7.92989229 +1 -1.1610194 +1 -8.0813561 +1
As -1.36964634 +1 -2.0496387 +1 -12.6619408 +1
As -6.90172183 +1 1.0596299 +1 -8.3673546 +1
As 0.50323330 +1 1.4024632 +1 -11.5057168 +1
Tv -6.35072959 +1 -9.1887107 +1 -10.7181683 +1
Tv 9.05015913 +1 -1.2278204 +1 -4.2428732 +1
Tv 2.37443167 +1 7.8089500 +1 -8.1211767 +1