| 查看: 183 | 回复: 0 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 huangxc82 的 10 个金币 | |||
huangxc82木虫 (正式写手)
|
[交流]
【求助】请教各位如何处理以下解析的问题
|
||
|
Alert level A PLAT213_ALERT_2_A Atom O1 has ADP max/min Ratio ..... 6.90 prola PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.65 Ratio PLAT220_ALERT_2_A Large Non-Solvent O Ueq(max)/Ueq(min) ... 6.42 Ratio PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C5 PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for C8 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C4 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C7 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for N7 PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C36 PLAT051_ALERT_1_A Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 39.91 Perc. PLAT234_ALERT_4_A Large Hirshfeld Difference O7 -- N7 .. 0.36 Ang. PLAT234_ALERT_4_A Large Hirshfeld Difference N5 -- C32 .. 0.36 Ang. -------------------------------------------------------------------------------- 图片是阴离子  以下是lst文件提示的部分内容 Principal mean square atomic displacements U 0.0603 0.0525 0.0308 C1 0.0576 0.0411 0.0266 C2 0.1099 0.0657 0.0320 C3 0.0875 0.0547 0.0341 C4 0.3072 0.0761 0.0489 C5 may be split into 0.4075 0.8256 -0.0938 and 0.3987 0.7876 -0.1025 0.1785 0.1183 0.0618 C6 0.2013 0.0958 0.0449 C7 0.4793 0.1531 0.0480 C8 may be split into 0.6770 0.9810 -0.0818 and 0.6573 0.9352 -0.1078 0.2987 0.0987 0.0456 C9 may be split into 0.6828 0.9292 -0.0153 and 0.6621 0.8936 -0.0368 0.0774 0.0358 0.0333 C10 0.1122 0.0558 0.0308 C11 0.1245 0.0553 0.0317 C12 0.0947 0.0574 0.0393 C13 0.0673 0.0530 0.0369 C14 0.0605 0.0379 0.0274 C15 0.0871 0.0506 0.0316 C16 0.0568 0.0444 0.0243 C17 0.1054 0.0734 0.0271 C18 0.1798 0.0759 0.0219 C19 0.2782 0.0722 0.0346 C20 may be split into -0.0205 0.6595 0.4620 and -0.0664 0.6387 0.4625 0.4402 0.0716 0.0486 C21 may be split into -0.1485 0.6780 0.4759 and -0.2091 0.6514 0.4787 0.5475 0.0915 0.0616 C22 may be split into -0.2884 0.5973 0.4333 and -0.3439 0.5550 0.4332 0.4224 0.0893 0.0604 C23 may be split into -0.3021 0.4929 0.3746 and -0.3343 0.4510 0.3736 0.2658 0.0841 0.0502 C24 may be split into -0.1704 0.4706 0.3576 and -0.1953 0.4421 0.3605 0.0914 0.0636 0.0302 C25 0.1883 0.1053 0.0298 C26 0.2566 0.1175 0.0277 C27 0.1908 0.1000 0.0300 C28 0.0848 0.0622 0.0353 C29 0.0585 0.0417 0.0294 C30 0.7598 0.1122 0.0426 C31 may be split into 0.6309 0.9051 0.4226 and 0.5741 0.8923 0.4562 0.4268 0.0690 0.0417 C36 may be split into 0.5951 0.8813 0.5456 and 0.5906 0.8688 0.5011 0.2694 0.0729 0.0350 C35 may be split into 0.7066 0.9363 0.6289 and 0.7140 0.9329 0.5986 0.1889 0.0661 0.0267 C34 0.2749 0.0665 0.0364 C33 may be split into 0.8641 1.0415 0.5267 and 0.8300 1.0414 0.5460 0.5506 0.0856 0.0533 C32 may be split into 0.7541 0.9832 0.4310 and 0.7051 0.9806 0.4608 0.0466 0.0425 0.0242 N1 0.0762 0.0449 0.0275 N2 0.0450 0.0408 0.0236 N3 0.0781 0.0578 0.0256 N4 0.1204 0.0716 0.0424 N6 0.0405 0.0370 0.0203 Ni1 0.1255 0.0969 0.0492 O4 0.1394 0.0886 0.0673 O5 0.0491 0.0404 0.0344 S1 0.9086 0.0746 0.0494 N5 may be split into 0.7855 1.0163 0.3458 and 0.7151 1.0112 0.3824 0.6300 0.1008 0.0513 O3 may be split into 0.9093 1.0850 0.3708 and 0.8365 1.0766 0.3835 1.0858 0.1601 0.0568 O2 may be split into 0.6737 0.9597 0.2693 and 0.6027 0.9660 0.3106 1.0608 0.1201 0.0226 O1 may be split into 0.4597 0.8078 0.3882 and 0.4942 0.8249 0.3347 0.3784 0.2378 0.1142 O6 1.3982 0.2076 0.1426 O7 may be split into 0.5199 0.7374 0.5952 and 0.4586 0.6980 0.5139 0.6654 0.0886 0.0437 N7 may be split into 0.4743 0.7956 0.5604 and 0.4695 0.7883 0.5057 请教各位以上问题应该具体如何处理？ |
回复此楼» 猜你喜欢
中南大学易小艺课题组诚招2026申请-考核制博士生
已经有0人回复
-
海南师范大学招收化学博士（光电功能材料课题组招收博士研究生）
已经有10人回复
-
无机化学论文润色/翻译怎么收费?
已经有82人回复
-
求助几个团簇的cif
已经有0人回复
-
急求该反应的详细机理
已经有4人回复