On Sun, Jan 30, 2011, Scott Brozell wrote:
>
> I noticed in dat/antechamber/CONNECT.TPL
> that either Mn is given atomic number 28 or that Ni is misnamed.
> Fe 26 0.74
> Mn 28 0.80
> Cu 29 0.96
> despite the location, it looks like it should really be 25
> since there is another entry named Ni:
> Ni 28 0.79 //empirical (+2)
> However, if it's 25 then the radius is suspect.
>
> sort -nk2 ./antechamber/CONNECT.TPL
> shows one more likely problem:
> AL 27 0.64 //empirical (+3)
> Co 27 0.79 //empirical (+2)
> there's no 13 so AL 27 should be Al 13.
I'm cc-ing this to Junmei (others: please do the same when commenting on
antechamber). It looks to me like Scott is correct, the Mn entry is suspect,
and Al is just wrong.
...dac
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Received on Sun Jan 30 2011 - 19:30:03 PST
