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Thermo group additivity estimation for `O=C=C=C=O` (https://rmg.mit.edu/database/thermo/molecule/1%20O%20u0%20p2%20c0%20%7B2,D%7D%0A2%20C%20u0%20p0%20c0%20%7B1,D%7D%20%7B3,D%7D%0A3%20C%20u0%20p0%20c0%…
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I recently tried to use the importChemkinLibrary script on a merged mechanism and noticed a couple bugs that made it so the user couldn't use the libraries without making modifications:
For kinetics …
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We should think of how to improve our groups.
Here's an interesting example: H298 of vinoxy radical (`C=C[O]`) is 18.5 kJ/mol according to the DFT_QCI_thermo library.
If we ask GAV to estimate the…
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> There is a big revision in the thermo of RC(O)OOH and RC(O)OO.
> See attached papers. These species are very important in oxidation of aldehydes e.g. butanal, acrolein, benzaldehyde.
> I think this …
rwest updated
9 years ago
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_From @connie on February 5, 2016 20:37_
Please fix scipy 0.17, as it is now installed by default rather than scipy 0.16.
After building my binary which has the scipy dependency using `conda build`,…
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**Describe the bug**
Hi I'm constructing a small molecule library including the H2 and HCl. The hess (or ohess, as well as the thermo submodule) stops working for these diatomic molecules. xtb can ou…
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Useful if T3 is run on a server, and the user would like to copy the thermo/kinetics library to their repo w/o digging too much on the server
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I think it'd be good to provide more example files, especially as we have so many options now.
Things to show:
- how to do oxidation right
- Oj-Oj
- primary libraries
- how to do things fast
- …
rwest updated
9 years ago
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Thanks for the updates and for providing the community with free exceptional software.
In my testing of diann-linux v1.9.1 it always crashes when writing the manifest file and no manifest file is w…
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Hello
I've used entab 0.3.1 on a RAW file generated by a Thermo LCMS using Xcalibur 3.1 but the data isn't getting processed. The file is opened and the columns are created but the values are not g…