diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..3516effa --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# 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'' (n \rightarrow \pi^\star) 3.91 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.07 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4ba80dac --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# 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'' (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.03 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9b96e9ad --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# 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'' (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e9fab3e2 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# 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'' (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..1ce91345 --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# 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'' (n \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0f8054db --- /dev/null +++ b/static/data/abs/cyanoformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Cyanoformaldehyde +# 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'' (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.01 _ _ false