Sunday, 31 May 2009

Testing the Razors

As I wrote initially, I like the razors because they are easy to learn and use.
I have simulated two molecules only, because they are the standard (minimal) test I perform on simulation software. I come from the old school, where simulation means generating a plot from chemical shift values (while the razors mainly estimate the chemical shifts from the structure).
The first test is N,N-dimethylformamide.

1-H
exp. calc. diff.
8.019 1.609 -6.41
2.970 3.001 0.031
2.883 3.001 0.118

13-C
exp. calc. diff.
162.6 198.7 36.1
36.4 34.568 -1.9
31.3 34.568 3.3


The second test is ortho-dichloro-benzene.
Simulated by iNMR:
Simulated by HNMRazor:

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