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tritiger

铜虫 (职业作家)

[求助] 3个B级错误如何解决

Alert level B

RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35
Weighted R factor given 0.378
R值太大,难道就没有用了?

PLAT084_ALERT_2_B High wR2 Value ................................. 0.38
这个也大?!

PLAT093_ALERT_1_B No su's on H-atoms, but refinement reported as . mixed
已经修改为constr

PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0150 Ang

描述CC键不精确?!
请高人出手。
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xi2004

至尊木虫 (职业作家)

数据不好,或者权重没选好
xi2004-emuch@163.com
2楼2011-08-17 10:55:28
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454106649

木虫 (著名写手)

【答案】应助回帖

tritiger(金币+5): 看起来很麻烦 2011-08-18 08:01:51
删些坏点试试吧~最近遇到一个数据,删坏点后R值改善不少!
454106649@qq.com
3楼2011-08-17 16:08:53
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