diff --git a/static/data/abs/acrolein_CC3_6-31+G(d).dat b/static/data/abs/acrolein_CC3_6-31+G(d).dat new file mode 100644 index 00000000..e1da1964 --- /dev/null +++ b/static/data/abs/acrolein_CC3_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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 A'' (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.94 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.22 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.81 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..7791bdeb --- /dev/null +++ b/static/data/abs/acrolein_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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 A'' (n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.99 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.60 _ _ false diff --git a/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1b5de7b8 --- /dev/null +++ b/static/data/abs/acrolein_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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 A'' (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_6-31+G(d).dat b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..9eabbbcf --- /dev/null +++ b/static/data/abs/acrolein_CCSDT_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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 A'' (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.89 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.23 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.74 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..3dae39d8 --- /dev/null +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,17 @@ +# Molecule : Acrolein +# 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 A'' (n \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.00 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.21 _ _ false diff --git a/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..10165aeb --- /dev/null +++ b/static/data/abs/acrolein_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Acrolein +# 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 A'' (n \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/acrolein_Exp.$^c$_Litt..dat b/static/data/abs/acrolein_Exp.$^c$_Litt..dat new file mode 100644 index 00000000..bcea5b17 --- /dev/null +++ b/static/data/abs/acrolein_Exp.$^c$_Litt..dat @@ -0,0 +1,13 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : Exp.$^c$,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 A'' (n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.08 _ _ false diff --git a/static/data/abs/acrolein_FCI_6-31+G(d).dat b/static/data/abs/acrolein_FCI_6-31+G(d).dat new file mode 100644 index 00000000..a69c275b --- /dev/null +++ b/static/data/abs/acrolein_FCI_6-31+G(d).dat @@ -0,0 +1,14 @@ +# Molecule : Acrolein +# 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 A'' (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.98 _ _ false diff --git a/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4a3991b7 --- /dev/null +++ b/static/data/abs/acrolein_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# 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 A'' (n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.05 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/acrolein_Th.$^a$_Litt..dat b/static/data/abs/acrolein_Th.$^a$_Litt..dat new file mode 100644 index 00000000..dcb10d50 --- /dev/null +++ b/static/data/abs/acrolein_Th.$^a$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : Th.$^a$,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 A'' (n \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 6.97 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.81 _ _ false diff --git a/static/data/abs/acrolein_Th.$^b$_Litt..dat b/static/data/abs/acrolein_Th.$^b$_Litt..dat new file mode 100644 index 00000000..3912e816 --- /dev/null +++ b/static/data/abs/acrolein_Th.$^b$_Litt..dat @@ -0,0 +1,18 @@ +# Molecule : Acrolein +# Comment : +# code : +# method : Th.$^b$,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 A'' (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 7.40 _ _ false + 1 1 A_1 1 1 A' (n \rightarrow 3s) 7.19 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 7.36 _ _ false