Use dG_group=0.586 kcal/mol in uncertainty tool

This value was fitted to median group additivity errors for 564 species with quality thermo libraries
See: https://github.com/comocheng/uncertainty_estimator/blob/main/uncertainty_tool_dev/demos/quadrature/specific_examples.ipynb

Author: sevyharris

rmgpy/tools/uncertainty.py

@@ -43,7 +43,7 @@ class ThermoParameterUncertainty(object):
     This class is an engine that generates the species uncertainty based on its thermo sources.
     """
 
-    def __init__(self, dG_library=1.5, dG_QM=3.0, dG_GAV=1.5, dG_group=0.316, dG_ADS_correction=6.918, dG_surf_lib=6.918):
+    def __init__(self, dG_library=1.5, dG_QM=3.0, dG_GAV=1.5, dG_group=0.586, dG_ADS_correction=6.918, dG_surf_lib=6.918):
         """
         Initialize the different uncertainties dG_library, dG_QM, dG_GAV, and dG_other with set values
         in units of kcal/mol.

test/rmgpy/tools/uncertaintyTest.py

@@ -169,7 +169,7 @@ def test_uncertainty_assignment(self):
 
         np.testing.assert_allclose(
             thermo_unc,
-            [1.5, 1.5, 1.7745, 1.7461, 2.1447, 1.5, 1.6879, 1.7173, 1.7745, 1.7461, 1.7745, 1.7461, 1.7745, 1.5, 2.1447, 1.6879, 1.5, 1.7745, 1.6277, 1.6581, 1.6581, 1.6879, 1.5967, 1.6277, 1.6277],
+            [1.5, 1.5, 2.34307, 2.26495, 2.20454, 1.5, 2.1, 2.18403, 2.34307, 2.26495, 2.34307, 2.26495, 2.34307, 1.5, 2.20454, 2.1, 1.5, 2.34307, 1.92094, 2.01246, 2.01246, 2.1, 1.82483, 1.92094, 1.92094],
             rtol=1e-4,
         )
         np.testing.assert_allclose(