From 76ed53514e61ccd23b6ad8aa3488364904108a14 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 12 Feb 2020 18:09:32 +0100 Subject: [PATCH] Add pyrazine --- .../data/abs/pyrazine_CC3(FC)_6-31+G(d).dat | 27 +++++++++++++++++++ .../data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat | 27 +++++++++++++++++++ .../data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat | 27 +++++++++++++++++++ .../data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat | 27 +++++++++++++++++++ .../abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat | 24 +++++++++++++++++ 5 files changed, 132 insertions(+) create mode 100644 static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat diff --git a/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..45ba4cdf --- /dev/null +++ b/static/data/abs/pyrazine_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# 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_{3u} (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.74 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.36 _ _ false + 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.39 _ _ false + 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.56 _ _ false + 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 8.19 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.68 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.38 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4df6d1a8 --- /dev/null +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# 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_{3u} (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.54 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.13 _ _ false + 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.14 _ _ false + 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.38 _ _ false + 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.99 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.32 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..365014ce --- /dev/null +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# 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_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.70 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.48 _ _ false + 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ae74c3c1 --- /dev/null +++ b/static/data/abs/pyrazine_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,27 @@ +# Molecule : Pyrazine +# 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_{3u} (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.66 _ _ false + 1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3s) 7.20 _ _ false + 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.29 _ _ false diff --git a/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9fa23481 --- /dev/null +++ b/static/data/abs/pyrazine_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,24 @@ +# Molecule : Pyrazine +# Comment : +# code : +# method : CC3(Full),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_{3u} (n \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 4.97 _ _ false + 1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 1 A_{g} (n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.85 _ _ false + 1 1 A_1 1 1 B_{2u} (n \rightarrow 3p) 7.30 _ _ false + 1 1 A_1 1 1 B_{1u} (n \rightarrow 3p) 7.49 _ _ false + 1 1 A_1 2 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.07 _ _ false + 1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.28 _ _ false