From c6752cc3993fafdffd099102b356278982f02d6d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 11 Feb 2020 18:00:46 +0100 Subject: [PATCH] Add thiopropynal --- static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat | 12 ++++++++++++ static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat | 12 ++++++++++++ static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat | 12 ++++++++++++ static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat | 12 ++++++++++++ .../data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat | 12 ++++++++++++ 5 files changed, 60 insertions(+) create mode 100644 static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat create mode 100644 static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat create mode 100644 static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat create mode 100644 static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat diff --git a/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..bad5d148 --- /dev/null +++ b/static/data/abs/thiopropynal_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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) 2.09 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.84 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..874e56d3 --- /dev/null +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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) 2.09 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.83 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..803a6878 --- /dev/null +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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) 2.06 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.82 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f038a47c --- /dev/null +++ b/static/data/abs/thiopropynal_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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) 2.05 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false diff --git a/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..f1e8311c --- /dev/null +++ b/static/data/abs/thiopropynal_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thiopropynal +# 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) 2.04 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 1.81 _ _ false