Add geometry for new files

static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetaldehyde_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3(FC)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/acetylene_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(FC)_d-aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(FC)_t-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,t-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(Full)_aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(Full)_d-aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(Full)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_CC3(Full)_t-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),t-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ammonia_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,t-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),t-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/carbon_monoxide_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/cyclopropene_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_CC3(Full)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/diazomethane_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,t-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),t-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/dinitrogen_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/ethylene_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formaldehyde_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/formamide_exp.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : expermental
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(FC)_d-aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(FC)_t-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,t-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(Full)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(Full)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_chloride_CC3(Full)_t-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),t-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVDZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVDZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_sulfide_CC3(FC)_aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_sulfide_CC3(FC)_d-aug-cc-pVTZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,d-aug-cc-pVTZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_sulfide_CC3(FC)_t-aug-cc-pVQZ.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3,t-aug-cc-pVQZ
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe

static/data/abs/hydrogen_sulfide_CC3(Full)_aug-cc-pV5Z.dat

@@ -2,7 +2,7 @@
 # Comment  : 
 # code     : 
 # method   : CC3(Full),aug-cc-pV5Z
-# geom     : 
+# geom     : CC3,aug-cc-pVTZ 
 # DOI      : 10.1021/acs.jctc.8b00406,true
 
 # Initial state            Final state                        Transition                    Energies (eV)   %T1    Oscilator forces     unsafe