From 16b28c4abb723d067f4f0cac0a9f4627aa9052a1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 11 Feb 2020 18:36:16 +0100 Subject: [PATCH] Add imidazole --- .../data/abs/imidazole_CC3(FC)_6-31+G(d).dat | 18 ++++++++++++++++++ .../data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat | 18 ++++++++++++++++++ .../data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat | 18 ++++++++++++++++++ .../data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat | 18 ++++++++++++++++++ 4 files changed, 72 insertions(+) create mode 100644 static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat diff --git a/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..ae0ebc75 --- /dev/null +++ b/static/data/abs/imidazole_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f49a8526 --- /dev/null +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..3fb2024e --- /dev/null +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.86 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..81b2e8c2 --- /dev/null +++ b/static/data/abs/imidazole_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false