diff --git a/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat new file mode 100644 index 00000000..9a4bbd2a --- /dev/null +++ b/static/data/abs/diacetylene_CC3(FC)_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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 \Sigma_u^- _ 5.57 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.83 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat new file mode 100644 index 00000000..4c9ce54f --- /dev/null +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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 \Sigma_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.11 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat new file mode 100644 index 00000000..8391b7cc --- /dev/null +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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 \Sigma_u^- _ 5.44 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.86 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..108c0a01 --- /dev/null +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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 \Sigma_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a940788f --- /dev/null +++ b/static/data/abs/diacetylene_CC3(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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 \Sigma_u^- _ 5.34 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.61 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..3e5cf9b3 --- /dev/null +++ b/static/data/abs/diacetylene_CC3(FC)_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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 \Sigma_u^- _ 5.33 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.10 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat new file mode 100644 index 00000000..937c3323 --- /dev/null +++ b/static/data/abs/diacetylene_CC3(Full)_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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 \Sigma_u^- _ 5.34 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false diff --git a/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat new file mode 100644 index 00000000..0c30b8e9 --- /dev/null +++ b/static/data/abs/diacetylene_CC3(Full)_d-aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# 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 \Sigma_u^- _ 5.34 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false