Reoptimized Water, added Methanol and Ethanol #387
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Update to main rep.
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Update to Master
Update to Master
Added ALPB Parameters for Methanol and Ethanol. Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Signed-off-by: MtoLStoN <70513124+MtoLStoN@users.noreply.github.com>
Codecov Report
@@ Coverage Diff @@
## master #387 +/- ##
=======================================
Coverage 40.60% 40.60%
=======================================
Files 301 301
Lines 50564 50570 +6
=======================================
+ Hits 20529 20533 +4
- Misses 30035 30037 +2
Continue to review full report at Codecov.
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Fixed problems with charged Compounds containing phosphor for GFN2/ALPB by reoptimizing the water parameters.
Parametrized the solvents Methanol and Ethanol for the ALPB Method.