Add data from the first second type tabular

static/data/abs/acetaldehyde_CC3_aug-cc-pVDZ.dat

@@ -0,0 +1,12 @@
+# Molecule : Acetaldehyde
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          4.34
+  1       1      A_1       1       3     A''          3.96

static/data/abs/acetaldehyde_CC3_aug-cc-pVTZ.dat

@@ -0,0 +1,12 @@
+# Molecule : Acetaldehyde
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          4.31
+  1       1      A_1       1       3     A''          3.95

static/data/abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat

@@ -0,0 +1,12 @@
+# Molecule : Acetaldehyde
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          4.32
+  1       1      A_1       1       3     A''          3.95

static/data/abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat

@@ -0,0 +1,12 @@
+# Molecule : Acetaldehyde
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          4.29
+  1       1      A_1       1       3     A''          3.94

static/data/abs/acetaldehyde_exFCI_aug-cc-pVDZ.dat

@@ -0,0 +1,12 @@
+# Molecule : Acetaldehyde
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          4.34
+  1       1      A_1       1       3     A''          3.98

static/data/abs/acetaldehyde_exFCI_aug-cc-pVTZ.dat

@@ -0,0 +1,12 @@
+# Molecule : Acetaldehyde
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          4.31
+  1       1      A_1       1       3     A''          4.0

static/data/abs/acetaldehyde_exp.dat

@@ -0,0 +1,12 @@
+# Molecule : Acetaldehyde
+# Comment  : 
+# code     : experimental
+# method   : experimental
+# geom     : experimental
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          4.27
+  1       1      A_1       1       3     A''          3.97

static/data/abs/cyclopropene_CC3_aug-cc-pVDZ.dat

@@ -0,0 +1,14 @@
+# Molecule : Cyclopropene
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     B_1          6.72
+  1       1      A_1       1       1     B_2          6.77
+  1       1      A_1       1       3     B_2          4.34
+  1       1      A_1       1       3     B_1          6.43

static/data/abs/cyclopropene_CC3_aug-cc-pVTZ.dat

@@ -0,0 +1,14 @@
+# Molecule : Cyclopropene
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     B_1          6.68
+  1       1      A_1       1       1     B_2          6.73
+  1       1      A_1       1       3     B_2          4.34
+  1       1      A_1       1       3     B_1          6.4

static/data/abs/cyclopropene_CCSDT_aug-cc-pVDZ.dat

@@ -0,0 +1,14 @@
+# Molecule : Cyclopropene
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     B_1          6.71
+  1       1      A_1       1       1     B_2          6.78
+  1       1      A_1       1       3     B_2          4.35
+  1       1      A_1       1       3     B_1          6.43

static/data/abs/cyclopropene_CCSDT_aug-cc-pVTZ.dat

@@ -0,0 +1,12 @@
+# Molecule : Cyclopropene
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     B_1          6.68
+  1       1      A_1       1       1     B_2          6.75

static/data/abs/cyclopropene_exFCI_aug-cc-pVDZ.dat

@@ -0,0 +1,14 @@
+# Molecule : Cyclopropene
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     B_1          6.7
+  1       1      A_1       1       1     B_2          6.82
+  1       1      A_1       1       3     B_2          4.35
+  1       1      A_1       1       3     B_1          6.43

static/data/abs/cyclopropene_exFCI_aug-cc-pVTZ.dat

@@ -0,0 +1,14 @@
+# Molecule : Cyclopropene
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     B_1          6.6
+  1       1      A_1       1       1     B_2          6.7
+  1       1      A_1       1       3     B_2          4.38
+  1       1      A_1       1       3     B_1          6.45

static/data/abs/cyclopropene_exp.dat

@@ -0,0 +1,13 @@
+# Molecule : Cyclopropene
+# Comment  : 
+# code     : experimental
+# method   : experimental
+# geom     : experimental
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     B_1          6.45
+  1       1      A_1       1       1     B_2          7.0
+  1       1      A_1       1       3     B_2          4.16

static/data/abs/diazomethane_CC3_aug-cc-pVDZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.1
+  1       1      A_1       1       1     B_1          5.32
+  1       1      A_1       2       1     A_1          5.8
+  1       1      A_1       1       3     A_2          2.84
+  1       1      A_1       1       3     A_1          4.05
+  1       1      A_1       1       3     B_1          5.17
+  1       1      A_1       2       3     A_1          6.83
+  1       1      A_1       1       1     A''          0.68

static/data/abs/diazomethane_CC3_aug-cc-pVTZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.07
+  1       1      A_1       1       1     B_1          5.45
+  1       1      A_1       2       1     A_1          5.84
+  1       1      A_1       1       3     A_2          2.83
+  1       1      A_1       1       3     A_1          4.03
+  1       1      A_1       1       3     B_1          5.31
+  1       1      A_1       2       3     A_1          6.8
+  1       1      A_1       1       1     A''          0.68

static/data/abs/diazomethane_CCSDT_aug-cc-pVDZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.1
+  1       1      A_1       1       1     B_1          5.35
+  1       1      A_1       2       1     A_1          5.82
+  1       1      A_1       1       3     A_2          2.84
+  1       1      A_1       1       3     A_1          4.04
+  1       1      A_1       1       3     B_1          5.2
+  1       1      A_1       2       3     A_1          6.83
+  1       1      A_1       1       1     A''          0.67

static/data/abs/diazomethane_CCSDT_aug-cc-pVTZ.dat

@@ -0,0 +1,17 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.07
+  1       1      A_1       1       1     B_1          5.48
+  1       1      A_1       2       1     A_1          5.86
+  1       1      A_1       1       3     A_2          2.82
+  1       1      A_1       1       3     A_1          4.02
+  1       1      A_1       1       3     B_1          5.34
+  1       1      A_1       1       1     A''          0.67

static/data/abs/diazomethane_exFCI_aug-cc-pVDZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.09
+  1       1      A_1       1       1     B_1          5.35
+  1       1      A_1       2       1     A_1          5.79
+  1       1      A_1       1       3     A_2          2.81
+  1       1      A_1       1       3     A_1          4.03
+  1       1      A_1       1       3     B_1          5.18
+  1       1      A_1       2       3     A_1          6.81
+  1       1      A_1       1       1     A''          0.65

static/data/abs/diazomethane_exFCI_aug-cc-pVTZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.14
+  1       1      A_1       1       1     B_1          5.54
+  1       1      A_1       2       1     A_1          5.9
+  1       1      A_1       1       3     A_2          2.8
+  1       1      A_1       1       3     A_1          4.05
+  1       1      A_1       1       3     B_1          5.35
+  1       1      A_1       2       3     A_1          6.82
+  1       1      A_1       1       1     A''          0.71

static/data/abs/diazomethane_exp.dat

@@ -0,0 +1,12 @@
+# Molecule : Diazomethane
+# Comment  : 
+# code     : experimental
+# method   : experimental
+# geom     : experimental
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.14
+  1       1      A_1       2       1     A_1          5.9

static/data/abs/formamide_CC3_aug-cc-pVDZ.dat

@@ -0,0 +1,16 @@
+# Molecule : Formamide
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          5.71
+  1       1      A_1       1       1     A'           6.65
+  1       1      A_1       2       1     A'           7.63
+  1       1      A_1       3       1     A'           7.31
+  1       1      A_1       1       3     A''          5.42
+  1       1      A_1       1       3     A'           5.83

static/data/abs/formamide_CC3_aug-cc-pVTZ.dat

@@ -0,0 +1,16 @@
+# Molecule : Formamide
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          5.66
+  1       1      A_1       1       1     A'           6.74
+  1       1      A_1       2       1     A'           7.62
+  1       1      A_1       3       1     A'           7.4
+  1       1      A_1       1       3     A''          5.38
+  1       1      A_1       1       3     A'           5.82

static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat

@@ -0,0 +1,16 @@
+# Molecule : Formamide
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          5.68
+  1       1      A_1       1       1     A'           6.64
+  1       1      A_1       2       1     A'           7.62
+  1       1      A_1       3       1     A'           7.29
+  1       1      A_1       1       3     A''          5.39
+  1       1      A_1       1       3     A'           5.81

static/data/abs/formamide_CCSDT_aug-cc-pVTZ.dat

@@ -0,0 +1,13 @@
+# Molecule : Formamide
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          5.63
+  1       1      A_1       1       1     A'           6.74
+  1       1      A_1       3       1     A'           7.38

static/data/abs/formamide_exFCI_aug-cc-pVDZ.dat

@@ -0,0 +1,15 @@
+# Molecule : Formamide
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          5.7
+  1       1      A_1       1       1     A'           6.67
+  1       1      A_1       2       1     A'           7.64
+  1       1      A_1       1       3     A''          5.42
+  1       1      A_1       1       3     A'           5.82

static/data/abs/formamide_exFCI_aug-cc-pVTZ.dat

@@ -0,0 +1,14 @@
+# Molecule : Formamide
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          5.7
+  1       1      A_1       2       1     A'           7.63
+  1       1      A_1       1       3     A''          5.4
+  1       1      A_1       1       3     A'           5.7

static/data/abs/formamide_exp.dat

@@ -0,0 +1,15 @@
+# Molecule : Formamide
+# Comment  : 
+# code     : experimental
+# method   : experimental
+# geom     : experimental
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          5.8
+  1       1      A_1       1       1     A'           6.35
+  1       1      A_1       2       1     A'           7.37
+  1       1      A_1       3       1     A'           7.73
+  1       1      A_1       1       3     A''          5.2

static/data/abs/ketene_CC3_aug-cc-pVDZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.89
+  1       1      A_1       1       1     B_1          5.83
+  1       1      A_1       2       1     A_2          7.05
+  1       1      A_1       1       3     A_2          3.79
+  1       1      A_1       1       3     A_1          5.62
+  1       1      A_1       1       3     B_1          5.63
+  1       1      A_1       2       3     A_2          7.01
+  1       1      A_1       1       1     A''[\mathrm{F}]1.0

static/data/abs/ketene_CC3_aug-cc-pVTZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.88
+  1       1      A_1       1       1     B_1          5.96
+  1       1      A_1       2       1     A_2          7.16
+  1       1      A_1       1       3     A_2          3.78
+  1       1      A_1       1       3     A_1          5.61
+  1       1      A_1       1       3     B_1          5.76
+  1       1      A_1       2       3     A_2          7.12
+  1       1      A_1       1       1     A''[\mathrm{F}]1.0

static/data/abs/ketene_CCSDT_aug-cc-pVDZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.88
+  1       1      A_1       1       1     B_1          5.86
+  1       1      A_1       2       1     A_2          7.09
+  1       1      A_1       1       3     A_2          3.78
+  1       1      A_1       1       3     A_1          5.61
+  1       1      A_1       1       3     B_1          5.66
+  1       1      A_1       2       3     A_2          7.05
+  1       1      A_1       1       1     A''[\mathrm{F}]0.99

static/data/abs/ketene_CCSDT_aug-cc-pVTZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.87
+  1       1      A_1       1       1     B_1          5.99
+  1       1      A_1       2       1     A_2          7.2
+  1       1      A_1       1       3     A_2          3.78
+  1       1      A_1       1       3     A_1          5.6
+  1       1      A_1       1       3     B_1          5.8
+  1       1      A_1       2       3     A_2          7.17
+  1       1      A_1       1       1     A''[\mathrm{F}]1.0

static/data/abs/ketene_exFCI_aug-cc-pVDZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.84
+  1       1      A_1       1       1     B_1          5.88
+  1       1      A_1       2       1     A_2          7.08
+  1       1      A_1       1       3     A_2          3.79
+  1       1      A_1       1       3     A_1          5.64
+  1       1      A_1       1       3     B_1          5.68
+  1       1      A_1       2       3     A_2          7.07
+  1       1      A_1       1       1     A''[\mathrm{F}]0.96

static/data/abs/ketene_exFCI_aug-cc-pVTZ.dat

@@ -0,0 +1,18 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.86
+  1       1      A_1       1       1     B_1          6.01
+  1       1      A_1       2       1     A_2          7.18
+  1       1      A_1       1       3     A_2          3.77
+  1       1      A_1       1       3     A_1          5.61
+  1       1      A_1       1       3     B_1          5.79
+  1       1      A_1       2       3     A_2          7.12
+  1       1      A_1       1       1     A''[\mathrm{F}]1.0

static/data/abs/ketene_exp.dat

@@ -0,0 +1,15 @@
+# Molecule : Ketene
+# Comment  : 
+# code     : experimental
+# method   : experimental
+# geom     : experimental
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A_2          3.7
+  1       1      A_1       1       1     B_1          5.86
+  1       1      A_1       1       3     A_2          3.8
+  1       1      A_1       1       3     A_1          5.0
+  1       1      A_1       1       3     B_1          5.8

static/data/abs/nitrosomethane_CC3_aug-cc-pVDZ.dat

@@ -0,0 +1,16 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          2.0
+  1       1      A_1       1       1     A'           5.75
+  1       1      A_1       2       1     A'           6.2
+  1       1      A_1       1       3     A''          1.13
+  1       1      A_1       1       3     A'           5.54
+  1       1      A_1       2       1     A''          1.7

static/data/abs/nitrosomethane_CC3_aug-cc-pVTZ.dat

@@ -0,0 +1,16 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : Dalton
+# method   : CC3,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          1.96
+  1       1      A_1       1       1     A'           5.76
+  1       1      A_1       2       1     A'           6.31
+  1       1      A_1       1       3     A''          1.14
+  1       1      A_1       1       3     A'           5.51
+  1       1      A_1       2       1     A''          1.69

static/data/abs/nitrosomethane_CCSDT_aug-cc-pVDZ.dat

@@ -0,0 +1,16 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          1.98
+  1       1      A_1       1       1     A'           5.26
+  1       1      A_1       2       1     A'           6.19
+  1       1      A_1       1       3     A''          1.12
+  1       1      A_1       1       3     A'           5.54
+  1       1      A_1       2       1     A''          1.69

static/data/abs/nitrosomethane_CCSDT_aug-cc-pVTZ.dat

@@ -0,0 +1,15 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : MRCC
+# method   : CCSDT,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          1.95
+  1       1      A_1       1       1     A'           5.29
+  1       1      A_1       2       1     A'           6.3
+  1       1      A_1       1       3     A''          1.13
+  1       1      A_1       2       1     A''          1.66

static/data/abs/nitrosomethane_exFCI_aug-cc-pVDZ.dat

@@ -0,0 +1,16 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVDZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          1.99
+  1       1      A_1       1       1     A'           4.81
+  1       1      A_1       2       1     A'           6.29
+  1       1      A_1       1       3     A''          1.15
+  1       1      A_1       1       3     A'           5.56
+  1       1      A_1       2       1     A''          1.7

static/data/abs/nitrosomethane_exFCI_aug-cc-pVTZ.dat

@@ -0,0 +1,16 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : MRCC
+# method   : exFCI,aug-cc-pVTZ
+# geom     : CC3,aug-cc-pVTZ
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          2.0
+  1       1      A_1       1       1     A'           4.72
+  1       1      A_1       2       1     A'           6.4
+  1       1      A_1       1       3     A''          1.16
+  1       1      A_1       1       3     A'           5.6
+  1       1      A_1       2       1     A''          1.7

static/data/abs/nitrosomethane_exp.dat

@@ -0,0 +1,11 @@
+# Molecule : Nitrosomethane
+# Comment  : 
+# code     : experimental
+# method   : experimental
+# geom     : experimental
+# DOI      : 10.1021/acs.jctc.8b00406
+
+# Initial state            Final state               Energies (eV)
+#######################  #######################   ###############
+# Number  Spin  Symm       Number  Spin  Symm         E_abs
+  1       1      A_1       1       1     A''          1.83