From 3ace3f5b578eb8a0bf4215c757781bdd62cc0aae Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 11 Feb 2020 17:56:34 +0100 Subject: [PATCH] Add propynal --- static/data/abs/propynal_CC3(FC)_6-31+G(d).dat | 14 ++++++++++++++ static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat | 14 ++++++++++++++ static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat | 14 ++++++++++++++ static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat | 14 ++++++++++++++ static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat | 14 ++++++++++++++ static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat | 14 ++++++++++++++ 6 files changed, 84 insertions(+) create mode 100644 static/data/abs/propynal_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat create mode 100644 static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat diff --git a/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..2e5ed55d --- /dev/null +++ b/static/data/abs/propynal_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# 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'' (n \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..4a0d252e --- /dev/null +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# 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'' (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.40 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4ee3f49e --- /dev/null +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# 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'' (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3e40c228 --- /dev/null +++ b/static/data/abs/propynal_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# 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'' (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..97217fca --- /dev/null +++ b/static/data/abs/propynal_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# Comment : +# code : +# method : CC3(FC),d-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'' (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.50 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..19a4dc1b --- /dev/null +++ b/static/data/abs/propynal_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Propynal +# 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 A'' (n \rightarrow \pi^\star) 3.82 _ _ false + 1 1 A_1 1 1 A'' (\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.49 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.43 _ _ false