diff --git a/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..d4985cc3 --- /dev/null +++ b/static/data/abs/cyclopropenone_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# 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_1 (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.39 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.92 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.51 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.89 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..f604ab7d --- /dev/null +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# 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 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..cf33068d --- /dev/null +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# 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_1 (n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 6.88 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.32 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.79 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..aec53da6 --- /dev/null +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# 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_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.37 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.05 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8fd4d9b4 --- /dev/null +++ b/static/data/abs/cyclopropenone_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# 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_1 (n \rightarrow \pi^\star) 4.21 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.32 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..9f6319b1 --- /dev/null +++ b/static/data/abs/cyclopropenone_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# 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 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.96 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.03 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..57137f4c --- /dev/null +++ b/static/data/abs/cyclopropenone_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Cyclopropenone +# 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 (n \rightarrow \pi^\star) 4.22 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.28 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.83 _ _ false