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Input and output files for Prediction of pKa Values Using the PM6 Semiempirical Method
Version 3 2016-07-15, 10:11
Version 2 2016-06-23, 10:32
Version 1 2016-05-25, 07:38
dataset
posted on 2016-07-15, 10:11 authored by Jan Halborg JensenJan Halborg Jensen, Jimmy KromannJimmy KromannInput 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/SMD
https://docs.google.com/spreadsheets/d/1tfKv1_5YbZC3FV2poOZoMCKZFzSGWWwfckML2pd6P_k/edit?usp=sharing
PM6/COSMO
