diff --git a/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..d9267dca --- /dev/null +++ b/static/data/abs/glyoxal_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# 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_u (n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.81 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..08be4000 --- /dev/null +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3(FC),aug-cc-pV5Z +# 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_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.75 _ _ false + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.74 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..07f046a6 --- /dev/null +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# 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_u (n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.70 _ _ false + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.55 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.34 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0df1b709 --- /dev/null +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# 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_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6adcc9ec --- /dev/null +++ b/static/data/abs/glyoxal_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# 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_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.67 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false diff --git a/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..d44b7134 --- /dev/null +++ b/static/data/abs/glyoxal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# Comment : +# code : +# method : CC3(FC),d-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_u (n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.76 _ _ false + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.72 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.31 _ _ false diff --git a/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7c95afae --- /dev/null +++ b/static/data/abs/glyoxal_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Glyoxal +# 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_u (n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 1 B_g (n \rightarrow \pi^\star) 4.27 _ _ false + 1 1 A_1 1 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 6.74 _ _ false + 1 1 A_1 2 1 B_g (n \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 1 B_u (n \rightarrow3p) 7.73 _ _ false + 1 1 A_1 1 3 A_u (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 3 B_g (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 6.30 _ _ false