diff --git a/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..648bb777 --- /dev/null +++ b/static/data/abs/pyrrole_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC3(FC),6-31+G(d) +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.25 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.20 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.91 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..648837b1 --- /dev/null +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC3(FC),aug-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.15 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.89 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.35 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.12 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.82 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7adf47af --- /dev/null +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC3(FC),aug-cc-pVQZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.27 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.74 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false diff --git a/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..47aa345b --- /dev/null +++ b/static/data/abs/pyrrole_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC3(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.24 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.21 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.92 _ _ false diff --git a/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..23f296da --- /dev/null +++ b/static/data/abs/pyrrole_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,17 @@ +# Molecule : Pyrrole +# Comment : +# code : +# method : CC3(Full),aug-cc-pVQZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.02 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.75 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.97 _ _ false