diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..6db879a1 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..02d5108b --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..736d13fa --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.38 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..efe62c38 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false