Time stamp: Thu Mar 11 08:55:57 2021
Molybdenum disulfide (MoS2) (ICSD 601647)
1389 Molybdenum disulfide (MoS2) (ICSD 601647)
(Previous) Molybdenum (Mo) (ICSD 643958) bcc
(Back) Elements:
Mo 1
S 2
(Z = 18)
(Periodic Table)
(Next) Molybdenum hexacarbonyl (Mo(CO)6) (ICSD 30809)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 12.29 3.16 3.16 120.00 90.00 90.00 106.33 4.999 -12.0 calc'd using PM7
PM7: 13.73 3.33 3.34 120.08 90.43 89.78 131.86 4.031 -43.5 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 14.18 2.69 2.00 130.49 63.65 98.88 50.95 10.434 -807.7 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 06:23:25 |
Feb 24 2021 @ 08:17:19
ARC file |
Feb 28 2021 @ 20:01:55 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum disulfide (MoS2) (ICSD 601647)
h=-56.2 hr=crc
Mo 0.28938406 +1 0.0191602 +1 -0.1526004 +1
Mo -5.54100712 +1 -4.0188480 +1 0.1662845 +1
S -7.65640927 +1 -2.2864047 +1 0.1601160 +1
S -0.71386846 +1 -2.1007955 +1 0.2064645 +1
S 2.26507929 +1 -1.2398914 +1 0.2144530 +1
S -4.67681261 +1 -1.4224760 +1 0.1609092 +1
Mo -0.66891602 +1 3.3176723 +1 -1.5090275 +1
Mo -6.49564068 +1 -0.7206052 +1 -1.1900897 +1
S -8.47257493 +1 0.5372432 +1 -1.5536595 +1
S -1.52876348 +1 0.7164436 +1 -1.5063887 +1
S 1.44909153 +1 1.5855925 +1 -1.5021488 +1
S -5.49283715 +1 1.3986847 +1 -1.5494989 +1
Mo -1.31115942 +1 5.5480557 +1 -2.8610355 +1
Mo -7.28928257 +1 2.0397330 +1 -3.5002536 +1
S -9.26679887 +1 3.3046958 +1 -3.1544586 +1
S -2.30852325 +1 3.4229444 +1 -3.2176549 +1
S 0.66700279 +1 4.2849430 +1 -3.2116178 +1
S -6.29103543 +1 4.1649597 +1 -3.1474939 +1
Mo 0.94234914 +1 -2.2255076 +1 -1.4871770 +1
Mo -4.88801343 +1 -6.2649151 +1 -1.1641656 +1
S -6.86357671 +1 -5.0049496 +1 -1.5360059 +1
S 0.07818985 +1 -4.8233732 +1 -1.4879982 +1
S 3.05561920 +1 -3.9618915 +1 -1.4816470 +1
S -3.88442610 +1 -4.1460600 +1 -1.5267061 +1
Mo 0.29835319 +1 0.0050846 +1 -2.8413499 +1
Mo -5.67942767 +1 -3.5081400 +1 -3.4801209 +1
S -7.66040013 +1 -2.2462247 +1 -3.1347800 +1
S -0.70069417 +1 -2.1196625 +1 -3.1937395 +1
S 2.27628620 +1 -1.2592129 +1 -3.1907447 +1
S -4.68243310 +1 -1.3835766 +1 -3.1271168 +1
Mo -0.49606966 +1 2.7611348 +1 -5.1572214 +1
Mo -6.32400917 +1 -1.2777517 +1 -4.8342617 +1
S -8.44187426 +1 0.4598779 +1 -4.8394373 +1
S -1.49862116 +1 0.6417492 +1 -4.7957943 +1
S 1.48065104 +1 1.5038161 +1 -4.7885350 +1
S -5.46282651 +1 1.3218673 +1 -4.8332412 +1
Mo 1.90262058 +1 -5.5432686 +1 -2.8214647 +1
Mo -4.07255354 +1 -9.0544582 +1 -3.4609198 +1
S -6.05195332 +1 -7.7924369 +1 -3.1094024 +1
S 0.90550691 +1 -7.6685250 +1 -3.1740907 +1
S 3.88316629 +1 -6.8057846 +1 -3.1659727 +1
S -3.07498940 +1 -6.9299314 +1 -3.1066775 +1
Mo 1.10803245 +1 -2.7847970 +1 -5.1330033 +1
Mo -4.71848355 +1 -6.8244699 +1 -4.8127571 +1
S -6.83209780 +1 -5.0890336 +1 -4.8196520 +1
S 0.10503457 +1 -4.9057061 +1 -4.7740755 +1
S 3.08349191 +1 -4.0453714 +1 -4.7659171 +1
S -3.85487804 +1 -4.2265115 +1 -4.8144501 +1
Mo 0.15762254 +1 0.5150069 +1 -6.4891444 +1
Mo -5.67068944 +1 -3.5222149 +1 -6.1683934 +1
S -7.64648480 +1 -2.2651692 +1 -6.5355770 +1
S -0.70778987 +1 -2.0815994 +1 -6.4863002 +1
S 2.27348244 +1 -1.2213489 +1 -6.4816324 +1
S -4.66776210 +1 -1.4024193 +1 -6.5278695 +1
Tv 13.16053373 +1 3.9050914 +1 0.0802743 +1
Tv -2.38891508 +1 8.2889115 +1 -5.0234376 +1
Tv 2.42777463 +1 -8.3458184 +1 -4.9597718 +1
Optimized PM6_D3H4 data set:
MERS=(1,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Molybdenum disulfide (MoS2) (ICSD 601647) (PM6-D3H4)
h=-56.2 hr=crc
Mo -0.37153126 +1 -0.2961713 +1 -1.5701886 +1
Mo -6.13972126 +1 -5.1062888 +1 -1.2713363 +1
S -9.50968671 +1 -4.3448762 +1 -2.6329141 +1
S -0.50373851 +1 -2.3619983 +1 -1.9955772 +1
S 2.10830216 +1 -0.3675130 +1 0.1147090 +1
S -5.79432720 +1 -3.1175047 +1 -0.8071041 +1
Mo -1.49622634 +1 1.7348883 +1 -2.8202781 +1
Mo -7.19861541 +1 -3.0473585 +1 -2.6203081 +1
S -10.18976416 +1 -2.6452940 +1 -4.1534010 +1
S -1.99816717 +1 -0.2835373 +1 -3.0603291 +1
S 1.57851293 +1 1.1993545 +1 -1.4368193 +1
S -6.68912465 +1 -0.8535710 +1 -2.7561491 +1
Mo -2.63424707 +1 3.6805271 +1 -4.2517687 +1
Mo -8.35233323 +1 -0.9951062 +1 -4.0266280 +1
S -10.68824077 +1 -1.0747833 +1 -5.6480313 +1
S -3.05002890 +1 1.4128522 +1 -4.1503428 +1
S 0.89697374 +1 2.9320599 +1 -2.9040006 +1
S -8.17218538 +1 1.1715561 +1 -3.7892214 +1
Mo 1.32558078 +1 -1.3298052 +1 -1.8745038 +1
Mo -4.44595347 +1 -6.1089521 +1 -1.7026679 +1
S -7.85997048 +1 -5.3867046 +1 -3.0234033 +1
S 0.95872576 +1 -3.7043609 +1 -1.8525397 +1
S 3.74622330 +1 -1.4445909 +1 -0.3086300 +1
S -4.09458469 +1 -4.0370020 +1 -1.4782934 +1
Mo 0.15387888 +1 0.6755040 +1 -3.2928151 +1
Mo -5.57113545 +1 -4.1438389 +1 -3.0008826 +1
S -8.55012983 +1 -3.7207913 +1 -4.5181668 +1
S -0.22250609 +1 -1.2804822 +1 -3.6927262 +1
S 3.24290698 +1 0.1422029 +1 -1.8305165 +1
S -5.22327969 +1 -2.1825492 +1 -2.5965835 +1
Mo -0.96829290 +1 2.6352917 +1 -4.5952412 +1
Mo -6.74786582 +1 -2.1409447 +1 -4.4202326 +1
S -9.01814520 +1 -2.1129027 +1 -6.0257501 +1
S -1.31067493 +1 0.5583026 +1 -4.8213749 +1
S 2.53969577 +1 1.8399740 +1 -3.3114441 +1
S -6.36376671 +1 0.2275306 +1 -4.4470176 +1
Mo 2.92902181 +1 -2.4768580 +1 -2.2753884 +1
Mo -2.77926490 +1 -7.1535764 +1 -2.0413613 +1
S -6.20743653 +1 -6.4603110 +1 -3.4280176 +1
S 2.75914745 +1 -4.6467465 +1 -2.5171865 +1
S 5.41894391 +1 -2.4829146 +1 -0.6878446 +1
S -2.36347442 +1 -4.8918256 +1 -2.1505555 +1
Mo 1.76658942 +1 -0.4360969 +1 -3.6825547 +1
Mo -3.92427613 +1 -5.2005038 +1 -3.4772360 +1
S -6.86868574 +1 -4.7573459 +1 -4.8975684 +1
S 1.25078299 +1 -2.6136629 +1 -3.5374075 +1
S 4.89777458 +1 -0.9189157 +1 -2.1898135 +1
S -3.44080582 +1 -3.1716459 +1 -3.2395259 +1
Mo 0.72126923 +1 1.6327140 +1 -5.0313457 +1
Mo -5.05194061 +1 -3.1766636 +1 -4.7333434 +1
S -7.36938314 +1 -3.1856851 +1 -6.4324927 +1
S 0.38300333 +1 -0.3617324 +1 -5.4944888 +1
S 4.20589584 +1 0.8182221 +1 -3.6838374 +1
S -4.90678698 +1 -1.1224023 +1 -4.2975400 +1
Tv 12.34776928 +1 6.2091643 +1 3.1632254 +1
Tv -3.42193248 +1 6.0456493 +1 -4.0835574 +1
Tv 4.95855017 +1 -3.1795140 +1 -1.1685610 +1