diff --git a/static/data/structures/water.xyz b/static/data/structures/water.xyz
new file mode 100644
index 00000000..f71bc1a7
--- /dev/null
+++ b/static/data/structures/water.xyz
@@ -0,0 +1,5 @@
+3
+1     1      A_1  C_2V,CC3,aug-cc-pVTZ
+H    0.7493682    0.0000000    0.4424329
+O    0.0000000    0.0000000   -0.1653507
+H   -0.7493682    0.0000000    0.4424329
diff --git a/static/data/water_aug-cc-pVDZ_CC3.dat b/static/data/water_aug-cc-pVDZ_CC3.dat
index f9861456..87008dd0 100644
--- a/static/data/water_aug-cc-pVDZ_CC3.dat
+++ b/static/data/water_aug-cc-pVDZ_CC3.dat
@@ -1,23 +1,15 @@
 # title  : Water
 # code   : Dalton
-# method : CC3
-# basis  : aug-cc-pVDZ,gaussian
+# method : CC3,aug-cc-pVDZ
+# ZPE    : B3LYP,6-31+G*
 # doi    : 10.1021/acs.jctc.8b00406
 
-#                 start                                          end                                       data
-#################################################   ################################################   #########################
-#  Spin  number  Symm             geom                Spin  number   Symm            geom                E_abs  Delta_ZPE E_Fluo 
-     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     1     1       B_1  C2V,CC3,aug-cc-pVTZ,gaussian   7.51
-     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     1     1       A_2  C2V,CC3,aug-cc-pVTZ,gaussian   9.29
-     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     1     2       A_1  C2V,CC3,aug-cc-pVTZ,gaussian   9.92
-     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     1     3       B_1  C2V,CC3,aug-cc-pVTZ,gaussian   7.13
-     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     3     1       A_2  C2V,CC3,aug-cc-pVTZ,gaussian   9.12
-     1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian     3     1       A_1  C2V,CC3,aug-cc-pVTZ,gaussian   9.47
-
-#XYZ
-3
-1     1      A_1  C2V,CC3,aug-cc-pVTZ,gaussian
-H    0.7493682    0.0000000    0.4424329
-O    0.0000000    0.0000000   -0.1653507
-H   -0.7493682    0.0000000    0.4424329
-
+#                 start                                 end                                       data
+########################################## ##########################################    #######################
+#  Spin  number  Symm             geom        Spin  number   Symm            geom        E_abs  Delta_ZPE E_Fluo 
+     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     1     1       B_1  C_2V,CC3,aug-cc-pVTZ   7.51
+     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     1     1       A_2  C_2V,CC3,aug-cc-pVTZ   9.29
+     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     1     2       A_1  C_2V,CC3,aug-cc-pVTZ   9.92
+     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     1     3       B_1  C_2V,CC3,aug-cc-pVTZ   7.13
+     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     3     1       A_2  C_2V,CC3,aug-cc-pVTZ   9.12
+     1     1      A_1  C_2V,CC3,aug-cc-pVTZ     3     1       A_1  C_2V,CC3,aug-cc-pVTZ   9.47