The thermo parameters of ring(12dioxetane) fitted with CBS-QB3 calculation results

[hwpang]

The thermo parameters of ring(12dioxetane) were fitted by Hao-Wei Pang in May 2019 using CBS-QB3 calculations for oxygen-butadiene polymerization from Duminda Ranasinghe in April 2019.

[mliu49]

Thanks for the PR! I made minor comments.

For documentation purposes, since I went through the effort to look this up, the original values were imported from RMG-Java, where there was also no source listed (see git blame here).

[mliu49]

Extra quote was added here.

[mliu49]

Could you add what molecule(s) the calculations were for?

[mliu49]

Also, please make sure to rebase this onto current master. You can do so after addressing my comments.

[mliu49]

One last thing - git commit messages have a "recommended" style so that they look nice on GitHub or when you do git log. Notice how GitHub cuts off your commit message at 69 characters and puts the rest in the description section.

Here's an example of what a full commit message might look like:

Short title explaining what the commit does, ideally <70 characters

Optional longer description of motivation for the commit or the approach
taken for the change.
- Note the single line break between this section and the title.
- It's recommended to wrap the text at ~70 characters so that it's easier
to read in git clients which don't wrap text or on the command line.
- This section can be as long as you want.

Note that adding the optional long description is not possible via git commit -m, which only lets you provide the short title. To edit the commit message for this PR, you can use git commit --amend, which will open the commit message in your default editor.

[hwpang]

Thanks for your comment! It is really helpful. I've amended the commit and force pushed it. Please review it when you are available.