diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..166e32c7 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# 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_2 (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.26 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.83 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.01 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.06 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..6abebc6d --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# Comment : +# code : +# method : CC3(FC),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) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.40 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.05 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..9b309f5c --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# 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) 3.47 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.42 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.23 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.86 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.09 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..9df90049 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# 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) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.39 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9d02b78d --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# 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) 3.43 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.34 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.93 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.03 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..f8811673 --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# 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) 3.44 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.38 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.91 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false diff --git a/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..2d7cc21b --- /dev/null +++ b/static/data/abs/cyclopropenethione_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopropenethione +# 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) 3.42 _ _ false + 1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.43 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.39 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.48 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.29 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.02 _ _ false