From c61f6cd36cb8ef7fd50703fdca1b67f827178df4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 5 Feb 2020 18:05:41 +0100 Subject: [PATCH] Add tetrazine --- static/data/abs/tetrazine_CC3_6-31+G(d).dat | 29 +++++++++++++++++++ static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat | 29 +++++++++++++++++++ static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat | 29 +++++++++++++++++++ static/data/abs/tetrazine_CCSDT_6-31+G(d).dat | 27 +++++++++++++++++ .../data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat | 27 +++++++++++++++++ .../data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat | 17 +++++++++++ static/data/abs/tetrazine_Exp.$^l$_Litt..dat | 17 +++++++++++ .../data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat | 29 +++++++++++++++++++ static/data/abs/tetrazine_Th.$^g$_Litt..dat | 29 +++++++++++++++++++ static/data/abs/tetrazine_Th.$^h$_Litt..dat | 28 ++++++++++++++++++ static/data/abs/tetrazine_Th.$^i$_Litt..dat | 19 ++++++++++++ static/data/abs/tetrazine_Th.$^j$_Litt..dat | 20 +++++++++++++ static/data/abs/tetrazine_Th.$^k$_Litt..dat | 26 +++++++++++++++++ 13 files changed, 326 insertions(+) create mode 100644 static/data/abs/tetrazine_CC3_6-31+G(d).dat create mode 100644 static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/tetrazine_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/tetrazine_Exp.$^l$_Litt..dat create mode 100644 static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/tetrazine_Th.$^g$_Litt..dat create mode 100644 static/data/abs/tetrazine_Th.$^h$_Litt..dat create mode 100644 static/data/abs/tetrazine_Th.$^i$_Litt..dat create mode 100644 static/data/abs/tetrazine_Th.$^j$_Litt..dat create mode 100644 static/data/abs/tetrazine_Th.$^k$_Litt..dat diff --git a/static/data/abs/tetrazine_CC3_6-31+G(d).dat b/static/data/abs/tetrazine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..e6f5dfdf --- /dev/null +++ b/static/data/abs/tetrazine_CC3_6-31+G(d).dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CC3,6-31+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 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..e4c249c2 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# 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 B_{3u} (n \rightarrow \pi^\star) 2.49 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.33 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..726c7b31 --- /dev/null +++ b/static/data/abs/tetrazine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# 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 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..8d758237 --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_6-31+G(d).dat @@ -0,0 +1,27 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : CCSDT,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 B_{3u} (n \rightarrow \pi^\star) 2.54 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..5e12f8e7 --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,27 @@ +# Molecule : Tetrazine +# 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 B_{3u} (n \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.98 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9c8abe0d --- /dev/null +++ b/static/data/abs/tetrazine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Tetrazine +# 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 B_{3u} (n \rightarrow \pi^\star) 2.47 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.69 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.96 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.53 _ _ false diff --git a/static/data/abs/tetrazine_Exp.$^l$_Litt..dat b/static/data/abs/tetrazine_Exp.$^l$_Litt..dat new file mode 100644 index 00000000..8379a285 --- /dev/null +++ b/static/data/abs/tetrazine_Exp.$^l$_Litt..dat @@ -0,0 +1,17 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : Exp.$^l$,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 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.6 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.5 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.92 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.7 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.90 _ _ false diff --git a/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2d630d4 --- /dev/null +++ b/static/data/abs/tetrazine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : NEVPT2,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 B_{3u} (n \rightarrow \pi^\star) 2.35 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.58 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.15 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.51 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.56 _ _ false diff --git a/static/data/abs/tetrazine_Th.$^g$_Litt..dat b/static/data/abs/tetrazine_Th.$^g$_Litt..dat new file mode 100644 index 00000000..1652b00f --- /dev/null +++ b/static/data/abs/tetrazine_Th.$^g$_Litt..dat @@ -0,0 +1,29 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : Th.$^g$,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 B_{3u} (n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.16 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.45 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.09 _ _ false diff --git a/static/data/abs/tetrazine_Th.$^h$_Litt..dat b/static/data/abs/tetrazine_Th.$^h$_Litt..dat new file mode 100644 index 00000000..c8d1f33d --- /dev/null +++ b/static/data/abs/tetrazine_Th.$^h$_Litt..dat @@ -0,0 +1,28 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : Th.$^h$,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 B_{3u} (n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.62 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.06 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.30 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.71 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false diff --git a/static/data/abs/tetrazine_Th.$^i$_Litt..dat b/static/data/abs/tetrazine_Th.$^i$_Litt..dat new file mode 100644 index 00000000..79f1d8de --- /dev/null +++ b/static/data/abs/tetrazine_Th.$^i$_Litt..dat @@ -0,0 +1,19 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : Th.$^i$,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 B_{3u} (n \rightarrow \pi^\star) 2.01 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.34 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 5.26 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.20 _ _ false diff --git a/static/data/abs/tetrazine_Th.$^j$_Litt..dat b/static/data/abs/tetrazine_Th.$^j$_Litt..dat new file mode 100644 index 00000000..7fcc4320 --- /dev/null +++ b/static/data/abs/tetrazine_Th.$^j$_Litt..dat @@ -0,0 +1,20 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : Th.$^j$,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 B_{3u} (n \rightarrow \pi^\star) 2.29 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 6.01 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false diff --git a/static/data/abs/tetrazine_Th.$^k$_Litt..dat b/static/data/abs/tetrazine_Th.$^k$_Litt..dat new file mode 100644 index 00000000..844a3400 --- /dev/null +++ b/static/data/abs/tetrazine_Th.$^k$_Litt..dat @@ -0,0 +1,26 @@ +# Molecule : Tetrazine +# Comment : +# code : +# method : Th.$^k$,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 B_{3u} (n \rightarrow \pi^\star) 2.46 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.28 _ _ false + 1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false