diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c04015f2 --- /dev/null +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.93 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..4fb62a23 --- /dev/null +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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} (\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.27 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d3b3cdb5 --- /dev/null +++ b/static/data/abs/ethylene_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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} (\pi \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false diff --git a/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..8188d3ed --- /dev/null +++ b/static/data/abs/ethylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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 B_{3u} (\pi \rightarrow 3s) 7.37 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.26 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..49432dcb --- /dev/null +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..22ec9a26 --- /dev/null +++ b/static/data/abs/ethylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat new file mode 100644 index 00000000..4acf093b --- /dev/null +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pV5Z.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# Comment : +# code : +# method : CC3(Full),d-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 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false diff --git a/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..0c9d11d3 --- /dev/null +++ b/static/data/abs/ethylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,16 @@ +# Molecule : Ethylene +# 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 B_{3u} (\pi \rightarrow 3s) 7.38 _ _ false + 1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.93 _ _ false + 1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.04 _ _ false + 1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.28 _ _ false + 1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.99 _ _ false