diff --git a/static/data/abs/diacetylene_CC3_6-31+G(d).dat b/static/data/abs/diacetylene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..6808ade6 --- /dev/null +++ b/static/data/abs/diacetylene_CC3_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC3,6-31+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_aug-cc-pV5Z.dat b/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat new file mode 100644 index 00000000..fe08cd1b --- /dev/null +++ b/static/data/abs/diacetylene_CC3_aug-cc-pV5Z.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC3,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_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..46472ea0 --- /dev/null +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC3,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_aug-cc-pVQZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat new file mode 100644 index 00000000..25b342e4 --- /dev/null +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVQZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC3,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_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..38f4710b --- /dev/null +++ b/static/data/abs/diacetylene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CC3,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_CCSDTQ_6-31+G(d).dat b/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat new file mode 100644 index 00000000..f675ec3e --- /dev/null +++ b/static/data/abs/diacetylene_CCSDTQ_6-31+G(d).dat @@ -0,0 +1,13 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCSDTQ,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^- _ 5.56 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.92 _ _ false diff --git a/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..2d459384 --- /dev/null +++ b/static/data/abs/diacetylene_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCSDTQ,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^- _ 5.43 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat b/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..6debfdc2 --- /dev/null +++ b/static/data/abs/diacetylene_CCSDT_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCSDT,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^- _ 5.58 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.85 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.08 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.93 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f776d9d8 --- /dev/null +++ b/static/data/abs/diacetylene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCSDT,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^- _ 5.45 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.70 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.06 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.85 _ _ false diff --git a/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8a12d87c --- /dev/null +++ b/static/data/abs/diacetylene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : CCSDT,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^- _ 5.35 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.62 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.79 _ _ false diff --git a/static/data/abs/diacetylene_Exp.$^e$_Litt..dat b/static/data/abs/diacetylene_Exp.$^e$_Litt..dat new file mode 100644 index 00000000..8a2a2144 --- /dev/null +++ b/static/data/abs/diacetylene_Exp.$^e$_Litt..dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : Exp.$^e$,Litt. +# 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^- _ 4.81 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.06 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 2.7 _ _ false + 1 1 A_1 1 3 \Delta_u _ 3.21 _ _ false diff --git a/static/data/abs/diacetylene_FCI_6-31+G(d).dat b/static/data/abs/diacetylene_FCI_6-31+G(d).dat new file mode 100644 index 00000000..bef4af0c --- /dev/null +++ b/static/data/abs/diacetylene_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : FCI,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^- _ 5.52 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.84 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.04 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.94 _ _ false diff --git a/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat b/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..c906995e --- /dev/null +++ b/static/data/abs/diacetylene_FCI_aug-cc-pVDZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : FCI,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^- _ 5.47 _ _ false + 1 1 A_1 1 1 \Delta_u _ 5.69 _ _ false + 1 1 A_1 1 3 \Sigma_u^+ _ 4.07 _ _ false + 1 1 A_1 1 3 \Delta_u _ 4.85 _ _ false diff --git a/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..48f1408b --- /dev/null +++ b/static/data/abs/diacetylene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diacetylene +# Comment : +# code : +# method : NEVPT2,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^- _ 5.33 _ _ 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 _ 4.78 _ _ false