Comments

Cyclopentadiene (0.20) 105%

Very good! Nice comparison between the methods used.

The total energy in the tables is missing.

"The MM2 computed geometric properties were of the highest quality, Q=4, which means that the results are experimentally verified and reliable. "

I've never heard about this quality, but I'd be very careful with how you phrase that.

Your results are only then experimentally verified when you actually experimentally verifiy them.

The method is precise - and I assume that the programmers added a statistically meaningful (e.g. for a given atom count, ring size or similar...) value for the accuracy/reliability of your results.

If you transpose your table 3, it'd be easier to compare the single contributions.

Very nice discussion and good illustration of the relevant bond angles in table 4.

Taxol (0.25) 108%

"a chair conformation for 1 and in a twist-boat conformation for 2 based on literature reports of the structure of the two atropisomers"

Good!

"Using the "closed contacts" function on ChemBio3D"

Wow, that's attention to detail!

"It was a local energy minimum rather than a global minimum"

Interesting, that does tell something about the crystal structure.

Nice work on the tables.

"A brief note on hyperstable bridgehead olefins" Try stick to one measurement, MM2 or MMFF94.

So, where does the olefinic strain stem from?

"Quantum mechanics could be used to calculate the IR spectrum of species 4. "

Nice idea!

Very good section altogether!

Epoxide (0.05) 100%

Shi: good.

Jacobsen: "Therefore, the side of the MnIII(Salen) complex with the t-bu substituted phenyl rings is very sterically crowded"

Attractive/repulsive interaction anyone?

OR: Excellent section, highlighting all the relevant points! Well done!

If you look for more literature references I'm sure you'll find differing values in OR. OR values are very dependent on things like temperature, solvent and sometimes the person conducting the measurement.

In total you see how difficult it is to get a reliable answer/ to determine the correct OR...

NMR (0.05)

"For both epoxides, the phenyl hydrogens chemical shifts seem to diverge most from the experimental values."

Any idea as to why that is?

Optical Rotation and TS 0(0.35) 105%

Your calculation is right, but can you please give a short formula for how you calculate ee - basically just giving the definition of enantionmeric excess?

Even if it's a very simple formula it's always better to give that information to the reader because what is "obvious" to the person working in the field (or on this report..) is not necessarily obvious to everyone else.

"The enantiomeric ratio (er, in %) is thus 94.61 : 5.39 R,R(4) : S,S(4) and the ee % is 89.22 %. The literature reports this values to vary between 88 % in favour of the (+)-R,R enantiomer for 100% conversion of the alkene starting material and at room temperature. The value varies depending on the solvent used."

Very good!

QTAIM, NCI and new compound(0.10) 105%

excellent!

A splendid report! I'm afaid I can't give more than 100%, though!