From 718ac47690cb01d24e9c33eaf0b42c3c23dba120 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 12 Feb 2020 18:41:24 +0100 Subject: [PATCH] Add triazine --- .../data/abs/triazine_CC3(FC)_6-31+G(d).dat | 24 +++++++++++++++++++ .../data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat | 24 +++++++++++++++++++ .../data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat | 24 +++++++++++++++++++ .../data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat | 24 +++++++++++++++++++ 4 files changed, 96 insertions(+) create mode 100644 static/data/abs/triazine_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat diff --git a/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..aa6891ab --- /dev/null +++ b/static/data/abs/triazine_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# 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 A_1'' (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.12 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..ae4c5b90 --- /dev/null +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# 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 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.82 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.97 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..916c4366 --- /dev/null +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# 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 A_1'' (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.23 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.62 _ _ false diff --git a/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fa2072e7 --- /dev/null +++ b/static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# 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 A_1'' (n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.63 _ _ false