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(求助)一些C类错误，实在搞不定了，不解决还不行，只好来求助
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(求助)一些C类错误，实在搞不定了，不解决还不行，只好来求助 我的一个数据，氢键加好后出现好多C类错误，因为错误太多，一定要解决。否则没法投。 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.27 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ni2 -- N16 .. 5.14 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- C17 .. 8.03 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- C19 .. 7.72 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- C23 .. 7.99 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- C24 .. 8.10 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- C30 .. 8.55 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- C31 .. 7.33 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- C33 .. 6.90 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Mo1 -- C37 .. 9.75 su PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N12 - H12B ... ? PLAT420_ALERT_2_C D-H Without Acceptor N13 - H13A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N13 - H13B ... ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? --------------------------------------------------------------------------------Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1 G类错误可能是我删了三个较长的典型氢键引起的。 |
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9楼2009-11-28 09:30:18