From 2d6f7603d03a7d37dda5e7eba7b0bcaa2f8e6353 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 12 Feb 2020 18:14:47 +0100 Subject: [PATCH] Add pyridazine --- .../data/abs/pyridazine_CC3(FC)_6-31+G(d).dat | 21 +++++++++++++++++++ .../abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat | 21 +++++++++++++++++++ .../abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ 4 files changed, 84 insertions(+) create mode 100644 static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat diff --git a/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..d7c4a9f1 --- /dev/null +++ b/static/data/abs/pyridazine_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# Comment : +# code : +# method : CC3(FC),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_1 (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7221ef29 --- /dev/null +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# 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 B_1 (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..292eda85 --- /dev/null +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# 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 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.12 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e2c48893 --- /dev/null +++ b/static/data/abs/pyridazine_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# 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 B_1 (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.83 _ _ false