adjust the partition function value to the new numerical approach

ReactionMechanismGenerator · Dec 13, 2019 · 84be1b6 · 84be1b6
1 parent 101b187
commit 84be1b6
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/rmgpy/statmech/ndTorsionsTest.py b/rmgpy/statmech/ndTorsionsTest.py
@@ -114,7 +114,7 @@ def test_hindered_rotor_nd(self):
         self.hdnd.read_scan()
         self.assertAlmostEqual(self.hdnd.Es[0], 20.048316823666962, 4)
         self.hdnd.fit()
-        self.assertAlmostEqual(self.hdnd.calc_partition_function(300.0), 2.85254214434672, 5)
+        self.assertAlmostEqual(self.hdnd.calc_partition_function(300.0), 2.8524691948593133, 5)
 
 
 if __name__ == '__main__':