Aspen中组分CO的结构尚未定义是什么意思？怎么解决？

能动能不能动 · 发表于 1970-1-1 08:00:00

本帖最后由能动能不能动于 2021-5-6 13:06 编辑

如题，设置的组分几乎全军覆没了
STRUCTURE FOR COMPONENT CO HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT O2 HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT CO2 HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT CH4 HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT H2O HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT C6H6O HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT C10H8 HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT C6H6 HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT CH3OH HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT H2 HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT C HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

   STRUCTURE FOR COMPONENT N2 HAS NOT BEEN DEFINED.
   PCES CANNOT USE GROUP-CONTRIBUTION METHODS TO ESTIMATE MISSING PROPERTIES

能动能不能动 · 发表于 1970-1-1 08:00:00

这是文件，请大佬们帮忙看看，谢谢

tdl522 · 发表于 1970-1-1 08:00:00

可能未正确引用到数据库。

能动能不能动 · 发表于 1970-1-1 08:00:00

已解决，各组分计算氢键，再添加相应基团编号后就可解决未定义问题

奇偶按 · 发表于 1970-1-1 08:00:00

能动能不能动发表于 2021-5-6 12:25
已解决，各组分计算氢键，再添加相应基团编号后就可解决未定义问题

请问怎么计算氢键再添加相应基团编号呢？

Torres2001 · 发表于 1970-1-1 08:00:00

同问怎么计算氢键？

yzjie · 发表于 1970-1-1 08:00:00

楼主威武！

WQL2022 · 发表于 1970-1-1 08:00:00

你好，我看见你之前在马后炮上询问ASPEN中为什么会出现CO结构未定义，你当时用计算氢键然后添加相应的基团编号是什么意思？怎么计算氢键啊?

Aspechhh · 发表于 1970-1-1 08:00:00

楼主可以仔细讲一下这个过程吗，怎么计算氢键呢

Aspen中组分CO的结构尚未定义是什么意思？怎么解决？

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