From 8cb4cf8febf6d9bbd3302ec7489b9983188c41d8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 17 Dec 2019 14:02:27 +0100 Subject: [PATCH] Add dinitrogen --- .../data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat | 21 +++++++++++++++++++ .../data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ .../abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat | 20 ++++++++++++++++++ .../data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat | 19 +++++++++++++++++ .../data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ .../data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat | 21 +++++++++++++++++++ .../data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ static/data/abs/dinitrogen_exp.dat | 20 ++++++++++++++++++ 13 files changed, 269 insertions(+) create mode 100644 static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/dinitrogen_CC3_aug-cc-pVQZ.dat create mode 100644 static/data/abs/dinitrogen_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/dinitrogen_CCSDTQP_aug-cc-pVDZ.dat create mode 100644 static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVDZ.dat create mode 100644 static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat create mode 100644 static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/dinitrogen_CCSDT_aug-cc-pVQZ.dat create mode 100644 static/data/abs/dinitrogen_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/dinitrogen_exFCI_aug-cc-pVDZ.dat create mode 100644 static/data/abs/dinitrogen_exFCI_aug-cc-pVQZ.dat create mode 100644 static/data/abs/dinitrogen_exFCI_aug-cc-pVTZ.dat create mode 100644 static/data/abs/dinitrogen_exp.dat diff --git a/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c114fad6 --- /dev/null +++ b/static/data/abs/dinitrogen_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CC3,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 (n \rightarrow \pi^\star) 9.44 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 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}) 13.14 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.78 _ _ false 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..c92ad2e3 --- /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 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 (n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.87 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.9 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false 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..089913df --- /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 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 (n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 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}) 13.12 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.49 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false 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..8e4f89ce --- /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 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 (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false 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..56af879c --- /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 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 (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.13 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false 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..571f8a6e --- /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 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 (n \rightarrow \pi^\star) 9.32 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.97 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.42 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.02 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d727f504 --- /dev/null +++ b/static/data/abs/dinitrogen_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : CCSDT,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 (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.44 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.2 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.17 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.13 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.59 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.68 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.06 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.76 _ _ false 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..55c3d21c --- /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 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 (n \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false 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..5662d21f --- /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 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 (n \rightarrow \pi^\star) 9.33 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.89 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.3 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.0 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.14 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.12 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.45 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.69 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.68 _ _ false 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..611140da --- /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 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 (n \rightarrow \pi^\star) 9.41 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.05 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.18 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.12 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.11 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.05 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.96 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.75 _ _ false 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..302c0cf0 --- /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 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 (n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false 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..604fc1d3 --- /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 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 (n \rightarrow \pi^\star) 9.34 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.29 _ _ false + 1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.98 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.03 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.46 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.7 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.01 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false diff --git a/static/data/abs/dinitrogen_exp.dat b/static/data/abs/dinitrogen_exp.dat new file mode 100644 index 00000000..8d7c665f --- /dev/null +++ b/static/data/abs/dinitrogen_exp.dat @@ -0,0 +1,20 @@ +# Molecule : Dinitrogen +# Comment : +# code : +# method : Exp.$^a$,Litt. +# 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 (n \rightarrow \pi^\star) 9.31 _ _ false + 1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false + 1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.27 _ _ false + 1 1 A_1 1 1 \Pi_u (\mathrm{R}) 12.78 _ _ false + 1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 12.96 _ _ false + 1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.1 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.75 _ _ false + 1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false + 1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false + 1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.67 _ _ false