From 0bfc2f1b7980d6e62ca7c742e642d0cb0d4ed615 Mon Sep 17 00:00:00 2001
From: FNTwin <cris.gabellini@gmail.com>
Date: Mon, 30 Oct 2023 11:58:40 -0400
Subject: [PATCH] Ttm2.1 clarity

---
 src/openqdc/utils/atomization_energies.py | 9 +++++++++
 1 file changed, 9 insertions(+)

diff --git a/src/openqdc/utils/atomization_energies.py b/src/openqdc/utils/atomization_energies.py
index b534fc2..b306e71 100644
--- a/src/openqdc/utils/atomization_energies.py
+++ b/src/openqdc/utils/atomization_energies.py
@@ -1736,6 +1736,13 @@ def get_matrix(level_of_theory: str):
     ("I", -1): None,
     ("I", 0): None,
 }
+# FF ttm2.1-f, calculated with ttm3-f f90 routine
+# For isolated atoms doesn't change as it is always 0
+# Typed down for clarity
+TTM2 = {
+    ("H", 0): 0.0,
+    ("O", 0): 0.0,
+}
 
 
 ISOLATED_ATOM_ENERGIES = {
@@ -1806,6 +1813,8 @@ def get_matrix(level_of_theory: str):
     "gfn1_xtb": GFN1,
     "dft3b": DFTB,
     "pm6": PM6,
+    # FF
+    "ttm2.1-f": TTM2,
 }
 
 # TODO: Talk with ivan about cbs extrapolation from from av[TQ]z. For now this should be ok