Comments

General comments

I know that you put a lot of effort into this module but there a few things you'll have to attend to.

Please don't take my criticism personally. Everything I write, I write because I hope I can help you get better.

For example, don't write about details as in how much time a calculation runs. Keep it short and to the point.

Also, in a report, please separate what you did on a daily basis from your and your findings. There's a certain (scientific) style how results should be written down. I'll explain more on that later.

Have a look at some of the previous reports and try to see what makes their writing style unique/good/bad.

https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:eg1511

https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:orgyh3511

https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:EXPT1C3614

https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:BE411

https://wiki.ch.ic.ac.uk/wiki/index.php?title=Mod:XYZ456

General comments on writing

I'll take one paragraph and highlight some things you need to work on. You wrote:

"Investigating the possible products from the hydrogenation of the endo cyclopentadiene dimer 2, note that there are two conformers of isomer 3. This conformer is the higher-energy conformer, with an energy of 50.72284 kcal/mol."

Generally, in any scientific report please use passive voice. "It is worth noting that isomer 3 has two conformers"

"Comparing the components of the total energy for the isomers, it appears that although the van der Waals energy is slightly higher for the exo isomer 1, raising its energy, this is more than compensated for by the reduced angle bending energy and, to a lesser extent, electrostatic energy relative to the endo isomer 2. It appears that the exo isomer has less ring strain. "

Try not to start sentences with adverbial participles. Instead of "Comparing the components of the total energy for the isomers, ..." rather use full sentences: "The components of the total energy were compared for the different isomers." "it appears that although the van der Waals energy is slightly higher for the exo isomer 1, raising its energy, this is more than compensated for by the reduced angle bending energy and, to a lesser extent, electrostatic energy relative to the endo isomer 2."

Make your sentences short and use more main clauses than subclauses. Start by stating a fact, then explain the fact. This is a report, not an essay. Please see the following re-written paragraph as an example how you could go about it:

"The components of the total energy were compared for the different isomers. The van der Waals energy is slightly higher for the exo isomer 1 and contribute to a higher total energy. However, the angle bending energy compensates this, so that the overall energy is lower for isomer 1 than for isomer 2. Electrostatic energy plays a minor role in this comparison. Also, it is worth noting that the exo isomer has less ring strain, contributing to the overall lower total energy of isomer 1."

Try to find ways to implement the points I highlighted. These points are generally worth adhering to when writing a report. They make reading easier for the reader - something you always want to focus on.

Cyclopentadiene

"raising its energy" The energy isn't raised, it is higher in comparison.

"With no other conformers with lower energies that the simulation could find, "

Mention local and global minima, so everyone knows you thought about them. You're reasonably sure there's no other low energy conformations. If you just say that that's enough.

Good point about the TS energy for the hydrogenation. Usually hydrogenation reactions are catalysed and run at high temperatures, so that shouldn't be a worry. This goes beyond this report but take care how you phrase it.

So, in the end, which hydrogenation product forms? Please give a reference to the literature!

Taxol

Put the data that belongs together into one place, please.

PLease put the experimental data and the calculated data right next to each other in a table for better comparison.

Methyl groups need to be averaged to due rotational averaging at rt in experiment.

Epoxide

NMR

Optical Rotation and TS

QTAIM and NCI

Please, structure your reports better. Have a look at the ones I've linked to above. Take one you like and whenever you write a report from now on, stick to them. Copy what you like from them, gain experience and improve your writing skills.

My serious advice to you: Have a look who's the best students in your course. Try to copy what they do as best as you can. Copy as much from others until you get a feeling what is important and what can be left out. Try to copy their methods and their structures, rather than their results.

Also: Ask questions. Try to talk to as many students and supervisors as you can. Ask them how they do things. Ask them to correct, what they do. Try to learn from them.

Again, I know you worked hard to get all the data, and I know you put a lot of effort into the report. So, please don't take my criticism personally.