diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3e01035f --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.23 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.14 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.67 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.07 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.97 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.78 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..b9b85390 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.90 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6747bd54 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.01 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.22 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.12 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..2a2d65d9 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.27 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.94 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..3411b9cd --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(FC)_t-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.27 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.94 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.68 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..5effc7f5 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.77 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.08 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.06 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.34 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..5e7a1364 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.91 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.16 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)13.10 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.40 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..7b0bc833 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.86 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.31 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.92 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.98 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.30 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..4035aaa1 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.28 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.96 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false diff --git a/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat new file mode 100644 index 00000000..4b799f90 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3(Full)_t-aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# 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_g (\mathrm{V}; n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.28 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.90 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}; n \rightarrow \sigma^\star)12.96 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.31 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 7.70 _ _ false + 1 1 A_1 1 3 \Pi_g (\mathrm{V}; n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 8.86 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 9.67 _ _ false