Input and output files for Prediction of pKa Values Using the PM6 Semiempirical Method
View DatasetJensen, Jan Halborg;Kromann, Jimmy
Description
Input and output files for Prediction of pKa Values Using the PM6 Semiempirical Method
Data collected in following spreadsheets
PM6-D3H+/SMD(*)https://docs.google.com/spreadsheets/d/1y-QAnCalkXkvfEx7vOs0CUKsORjrGRmRLzO1bwWicRo/edit?usp=sharing
PM6/SMDhttps://docs.google.com/spreadsheets/d/1tfKv1_5YbZC3FV2poOZoMCKZFzSGWWwfckML2pd6P_k/edit?usp=sharing
PM6/COSMOhttps://docs.google.com/spreadsheets/d/1h4BdkN8jCBgdGyRv2rlbZSwLNPkl90dGaMkKXjMEDy4/edit?usp=sharing
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Publication Details
Subfield
Control and Systems Engineering
Field
Engineering
Domain
Physical Sciences
Confidence Score
74%
Source
Open Alex
Keywords
Computational Chemistry