diff --git a/datas/water_aug-cc-pVDZ_CC3.toto b/datas/water_aug-cc-pVDZ_CC3.toto
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+# title  : Water
+# method : CC3
+# basis  : aug-cc-pVDZ
+# doi    : 10.1021/acs.jctc.8b00406
+
+# Spin   Symm    eV
+   1     1 A1    0.                                                                           
+   1     1 B1    7.51
+   1     1 A2    9.29
+   1     2 A1    9.92
+   3     1 A2    9.12
+   3     1 A1    9.47
+
+
+
+