diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ce437c6c --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.57 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.23 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.92 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.48 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.74 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.37 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.39 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..658009ea --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.90 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.63 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.44 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a77b85a7 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.49 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.94 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.49 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.69 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..ce3a9468 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.12 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..fa1c1d30 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(FC)_t-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CC3(FC),t-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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.99 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.33 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.82 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..976138c8 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CC3(Full),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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.85 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.42 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.57 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.42 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..32b97450 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# 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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.46 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.91 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.47 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.64 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.45 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..020cd981 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CC3(Full),d-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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.74 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.35 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.48 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.48 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.35 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..2d11f229 --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CC3(Full),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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.33 _ _ false diff --git a/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..4bc8ca9b --- /dev/null +++ b/static/data/abs/carbon_monoxide_CC3(Full)_t-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Carbon monoxide +# Comment : +# code : +# method : CC3(Full),t-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 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 8.45 _ _ false + 1 1 A_1 1 1 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.98 _ _ false + 1 1 A_1 1 1 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 10.11 _ _ false + 1 1 A_1 1 1 \Sigma^+ (\mathrm{R}) 10.72 _ _ false + 1 1 A_1 2 1 \Sigma^+ (\mathrm{R}) 11.34 _ _ false + 1 1 A_1 1 1 \Pi (\mathrm{R}) 11.46 _ _ false + 1 1 A_1 1 3 \Pi (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_1 1 3 \Sigma^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 8.47 _ _ false + 1 1 A_1 1 3 \Delta (\mathrm{V}; \pi \rightarrow \pi^\star) 9.30 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.81 _ _ false + 1 1 A_1 1 3 \Sigma^- (\mathrm{R}) 10.34 _ _ false