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hjkgrp / molSimplify

molSimplify code
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PF3 mol file contains NF3 structure #250

Closed fredauski closed 3 months ago

fredauski commented 3 months ago

Dear all, I just happened to notice that the ligand PF3 (phosphorustrifluoride.mol) does not contain the correct structure:

PF3 Phosphorus trifluoride 7783553
##CCCBDB 5172217:13
Geometry Optimized at CCSD(T)/6-31G*
  4  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.4923 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2439   -0.1276 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -0.6219   -0.1276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0772   -0.6219   -0.1276 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0
  1  3  1  0  0  0
  1  4  1  0  0  0
M  END
dbkchu commented 3 months ago

Hi @fredauski,

Thank you for pointing this out! This was taken directly from the NIST Computational Chemistry Comparison and Benchmark DataBase... If you search for PF3 and check the CCSD(T)/6-31G* geometry, you'll see the error is from there. I will email them about this, but in the meantime, you can use SMILES to build the PF3 ligand.

I will also add a PF3 from SMILES to the database shortly.

(edited to adjust the link)