diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2831bc21 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# 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_2 (n \rightarrow \pi^\star) 2.27 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.80 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.62 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.64 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..18ee3e63 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# 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_2 (n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..718a3015 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# 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_2 (n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.91 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.72 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..2bee2776 --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# 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_2 (n \rightarrow \pi^\star) 2.23 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..55a49b6e --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3(Full),aug-cc-pV5Z +# 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_2 (n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.96 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..d2d0435b --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# 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_2 (n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.95 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.75 _ _ false diff --git a/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..dc1086ed --- /dev/null +++ b/static/data/abs/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3(Full),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_2 (n \rightarrow \pi^\star) 2.21 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.94 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.74 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..b8c8b7e5 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 2.00 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..1d0a79d0 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..07ef004b --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..6de3b529 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.97 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..dfe678eb --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3(Full),aug-cc-pV5Z +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.95 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..fef7d8d9 --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# 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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..93d4626a --- /dev/null +++ b/static/data/fluo/thioformaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioformaldehyde +# Comment : +# code : +# method : CC3(Full),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_fluo %T1 f is unsafe + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 1.96 _ _ false