diff --git a/static/data/abs/furan_CC3(FC)_6-31+G(d).dat b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..9623747e --- /dev/null +++ b/static/data/abs/furan_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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) 6.26 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.71 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.76 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.53 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.18 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.69 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..55d5b1f4 --- /dev/null +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.73 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.94 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..ccc0541b --- /dev/null +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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) 6.10 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.65 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.13 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.05 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.61 _ _ false diff --git a/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..edbf00b3 --- /dev/null +++ b/static/data/abs/furan_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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) 6.08 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.63 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.80 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.23 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.59 _ _ false diff --git a/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fa5da833 --- /dev/null +++ b/static/data/abs/furan_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Furan +# 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 A_2 (\pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.83 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.63 _ _ false