README

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SPECIFIC PURPOSE PARAMETER SET
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(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
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Description
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name          requires    elements
3obhyd:op     3ob         O-P

short description
modified O-P for 3ob (improves description of pentavalent Phosphorus 
species)

detailed description:
Improves the description of pentavalent Phosphorus species which is 
relevant for example for hydrolysis reactions. 

The standard O-P parameters are well suited for non-isodesmic 
reactions. However, errors appear for reactions where P changes its 
Oxygen-coordination from 4 to 5. The modified O-P parameters improves
for that specific type of reaction. The difference to the standard 
O-P parameters is a shift of the repulsive potential by about 
-10 kcal/mol. As consequence energetics for non-isodesmic reactions 
where the Oxygen-coordination number of P is changed differently than 
from 4 to 5 become less accurate for the modified version. Note 
however, that the performance on geometries for all species is of 
similar quality than using the standard O-P parameters.


RELEVANT PUBLICATIONS
[tobepublished]  Gaus,Michael;Lu,Xiya;Elstner,Marcus;Cui,Qiang
             to be published.

REQUIRED CITATIONS
[tobepublished]  Gaus,Michael;Lu,Xiya;Elstner,Marcus;Cui,Qiang
             to be published.

Required set:
3ob