diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..58d01a55 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CC3,aug-cc-pVQZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.33 + 1 1 A_1 1 1 \Sigma_u^- 9.87 + 1 1 A_1 1 1 \Delta_u 10.27 + 1 1 A_1 1 1 \Sigma_g^+ 12.9 + 1 1 A_1 1 1 \Pi_u 13.17 + 1 1 A_1 1 1 \Sigma_u^+ 13.09 + 1 1 A_1 2 1 \Pi_u 13.42 + 1 1 A_1 1 3 \Sigma_u^+ 7.71 + 1 1 A_1 1 3 \Pi_g 8.04 + 1 1 A_1 1 3 \Delta_u 8.87 + 1 1 A_1 1 3 \Sigma_u^- 9.68 diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..86e425ae --- /dev/null +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.34 + 1 1 A_1 1 1 \Sigma_u^- 9.88 + 1 1 A_1 1 1 \Delta_u 10.29 + 1 1 A_1 1 1 \Sigma_g^+ 13.01 + 1 1 A_1 1 1 \Pi_u 13.22 + 1 1 A_1 1 1 \Sigma_u^+ 13.12 + 1 1 A_1 2 1 \Pi_u 13.49 + 1 1 A_1 1 3 \Sigma_u^+ 7.68 + 1 1 A_1 1 3 \Pi_g 8.04 + 1 1 A_1 1 3 \Delta_u 8.87 + 1 1 A_1 1 3 \Sigma_u^- 9.68 diff --git a/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat new file mode 100644 index 00000000..39c39acb --- /dev/null +++ b/static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDTQP,aug-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.41 + 1 1 A_1 1 1 \Sigma_u^- 10.05 + 1 1 A_1 1 1 \Delta_u 10.43 + 1 1 A_1 1 1 \Sigma_g^+ 13.18 + 1 1 A_1 1 1 \Pi_u 13.13 + 1 1 A_1 1 1 \Sigma_u^+ 13.11 + 1 1 A_1 2 1 \Pi_u 13.56 + 1 1 A_1 1 3 \Sigma_u^+ 7.7 + 1 1 A_1 1 3 \Pi_g 8.05 + 1 1 A_1 1 3 \Delta_u 8.96 + 1 1 A_1 1 3 \Sigma_u^- 9.75 diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e2618f26 --- /dev/null +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.41 + 1 1 A_1 1 1 \Sigma_u^- 10.06 + 1 1 A_1 1 1 \Delta_u 10.43 + 1 1 A_1 1 1 \Sigma_g^+ 13.18 + 1 1 A_1 1 1 \Pi_u 13.13 + 1 1 A_1 1 1 \Sigma_u^+ 13.11 + 1 1 A_1 2 1 \Pi_u 13.56 + 1 1 A_1 1 3 \Sigma_u^+ 7.69 + 1 1 A_1 1 3 \Pi_g 8.05 + 1 1 A_1 1 3 \Delta_u 8.96 + 1 1 A_1 1 3 \Sigma_u^- 9.75 diff --git a/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4522ed2a --- /dev/null +++ b/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDTQ,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.32 + 1 1 A_1 1 1 \Sigma_u^- 9.88 + 1 1 A_1 1 1 \Sigma_g^+ 12.97 + 1 1 A_1 1 1 \Pi_u 13.09 + 1 1 A_1 1 1 \Sigma_u^+ 13.09 + 1 1 A_1 2 1 \Pi_u 13.42 + 1 1 A_1 1 3 \Sigma_u^+ 7.7 + 1 1 A_1 1 3 \Pi_g 8.02 + 1 1 A_1 1 3 \Delta_u 8.87 + 1 1 A_1 1 3 \Sigma_u^- 9.66 diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat new file mode 100644 index 00000000..7bfc2d82 --- /dev/null +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat @@ -0,0 +1,19 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDT,aug-cc-pVQZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.31 + 1 1 A_1 1 1 \Sigma_u^- 9.88 + 1 1 A_1 1 1 \Delta_u 10.28 + 1 1 A_1 1 1 \Sigma_g^+ 12.89 + 1 1 A_1 1 1 \Sigma_u^+ 13.09 + 1 1 A_1 2 1 \Pi_u 13.37 + 1 1 A_1 1 3 \Sigma_u^+ 7.71 + 1 1 A_1 1 3 \Pi_g 8.04 + 1 1 A_1 1 3 \Delta_u 8.87 diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba9bb8b4 --- /dev/null +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDT,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.33 + 1 1 A_1 1 1 \Sigma_u^- 9.89 + 1 1 A_1 1 1 \Delta_u 10.3 + 1 1 A_1 1 1 \Sigma_g^+ 13.0 + 1 1 A_1 1 1 \Pi_u 13.14 + 1 1 A_1 1 1 \Sigma_u^+ 13.12 + 1 1 A_1 2 1 \Pi_u 13.45 + 1 1 A_1 1 3 \Sigma_u^+ 7.69 + 1 1 A_1 1 3 \Pi_g 8.03 + 1 1 A_1 1 3 \Delta_u 8.87 + 1 1 A_1 1 3 \Sigma_u^- 9.68 diff --git a/static/data/abs/dinitrogen_Exp.$^a$_Litt..dat b/static/data/abs/dinitrogen_Exp.$^a$_Litt..dat new file mode 100644 index 00000000..527c5d8e --- /dev/null +++ b/static/data/abs/dinitrogen_Exp.$^a$_Litt..dat @@ -0,0 +1,20 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : Exp.$^a$,Litt. +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.31 + 1 1 A_1 1 1 \Sigma_u^- 9.92 + 1 1 A_1 1 1 \Delta_u 10.27 + 1 1 A_1 1 1 \Pi_u 12.78 + 1 1 A_1 1 1 \Sigma_u^+ 12.96 + 1 1 A_1 2 1 \Pi_u 13.1 + 1 1 A_1 1 3 \Sigma_u^+ 7.75 + 1 1 A_1 1 3 \Pi_g 8.04 + 1 1 A_1 1 3 \Delta_u 8.88 + 1 1 A_1 1 3 \Sigma_u^- 9.67 diff --git a/static/data/abs/dinitrogen_Exp.$^b$_Litt..dat b/static/data/abs/dinitrogen_Exp.$^b$_Litt..dat new file mode 100644 index 00000000..f0407014 --- /dev/null +++ b/static/data/abs/dinitrogen_Exp.$^b$_Litt..dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : Exp.$^b$,Litt. +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.31 + 1 1 A_1 1 1 \Sigma_u^- 9.92 + 1 1 A_1 1 1 \Delta_u 10.27 + 1 1 A_1 1 1 \Sigma_g^+ 12.2 + 1 1 A_1 1 1 \Pi_u 12.9 + 1 1 A_1 1 1 \Sigma_u^+ 12.98 + 1 1 A_1 2 1 \Pi_u 13.24 + 1 1 A_1 1 3 \Sigma_u^+ 7.75 + 1 1 A_1 1 3 \Pi_g 8.04 + 1 1 A_1 1 3 \Delta_u 8.88 + 1 1 A_1 1 3 \Sigma_u^- 9.67 diff --git a/static/data/abs/dinitrogen_Th.$^c$_Litt..dat b/static/data/abs/dinitrogen_Th.$^c$_Litt..dat new file mode 100644 index 00000000..d391f0c1 --- /dev/null +++ b/static/data/abs/dinitrogen_Th.$^c$_Litt..dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : Th.$^c$,Litt. +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.27 + 1 1 A_1 1 1 \Sigma_u^- 10.09 + 1 1 A_1 1 1 \Delta_u 10.54 + 1 1 A_1 1 1 \Sigma_g^+ 12.2 + 1 1 A_1 1 1 \Pi_u 12.84 + 1 1 A_1 1 1 \Sigma_u^+ 12.82 + 1 1 A_1 2 1 \Pi_u 13.61 + 1 1 A_1 1 3 \Sigma_u^+ 7.56 + 1 1 A_1 1 3 \Pi_g 8.05 + 1 1 A_1 1 3 \Delta_u 8.93 + 1 1 A_1 1 3 \Sigma_u^- 9.86 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..fbf3dfa4 --- /dev/null +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : exFCI,aug-cc-pVDZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.41 + 1 1 A_1 1 1 \Sigma_u^- 10.05 + 1 1 A_1 1 1 \Delta_u 10.43 + 1 1 A_1 1 1 \Sigma_g^+ 13.18 + 1 1 A_1 1 1 \Pi_u 13.12 + 1 1 A_1 1 1 \Sigma_u^+ 13.11 + 1 1 A_1 2 1 \Pi_u 13.56 + 1 1 A_1 1 3 \Sigma_u^+ 7.7 + 1 1 A_1 1 3 \Pi_g 8.05 + 1 1 A_1 1 3 \Delta_u 8.96 + 1 1 A_1 1 3 \Sigma_u^- 9.75 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat new file mode 100644 index 00000000..0b391217 --- /dev/null +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : exFCI,aug-cc-pVQZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.34 + 1 1 A_1 1 1 \Sigma_u^- 9.92 + 1 1 A_1 1 1 \Delta_u 10.31 + 1 1 A_1 1 1 \Sigma_g^+ 12.89 + 1 1 A_1 1 1 \Pi_u 13.1 + 1 1 A_1 1 1 \Sigma_u^+ 13.2 + 1 1 A_1 2 1 \Pi_u 13.7 + 1 1 A_1 1 3 \Sigma_u^+ 7.74 + 1 1 A_1 1 3 \Pi_g 8.03 + 1 1 A_1 1 3 \Delta_u 8.88 + 1 1 A_1 1 3 \Sigma_u^- 9.66 diff --git a/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc0cedf3 --- /dev/null +++ b/static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : exFCI,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Energies (eV) +####################### ####################### ############### +# Spin Number Symm Spin Number Symm E_abs + 1 1 A_1 1 1 \Pi_g 9.34 + 1 1 A_1 1 1 \Sigma_u^- 9.88 + 1 1 A_1 1 1 \Delta_u 10.29 + 1 1 A_1 1 1 \Sigma_g^+ 12.98 + 1 1 A_1 1 1 \Pi_u 13.03 + 1 1 A_1 1 1 \Sigma_u^+ 13.09 + 1 1 A_1 2 1 \Pi_u 13.46 + 1 1 A_1 1 3 \Sigma_u^+ 7.7 + 1 1 A_1 1 3 \Pi_g 8.01 + 1 1 A_1 1 3 \Delta_u 8.87 + 1 1 A_1 1 3 \Sigma_u^- 9.66