diff --git a/static/data/abs/imidazole_CC3_6-31+G(d).dat b/static/data/abs/imidazole_CC3_6-31+G(d).dat new file mode 100644 index 00000000..8a6dcf19 --- /dev/null +++ b/static/data/abs/imidazole_CC3_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.04 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..49de2acf --- /dev/null +++ b/static/data/abs/imidazole_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.93 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.57 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.37 _ _ false diff --git a/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..80f2a10d --- /dev/null +++ b/static/data/abs/imidazole_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.87 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.67 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_6-31+G(d).dat b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..a24507ef --- /dev/null +++ b/static/data/abs/imidazole_CCSDT_6-31+G(d).dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.02 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.72 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.46 _ _ false diff --git a/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..98a8803a --- /dev/null +++ b/static/data/abs/imidazole_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,16 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.60 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.89 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.56 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.35 _ _ false diff --git a/static/data/abs/imidazole_Exp.$^j$_Litt..dat b/static/data/abs/imidazole_Exp.$^j$_Litt..dat new file mode 100644 index 00000000..096ab700 --- /dev/null +++ b/static/data/abs/imidazole_Exp.$^j$_Litt..dat @@ -0,0 +1,12 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : Exp.$^j$,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'' (\pi \rightarrow 3s) 5.2 _ _ true + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.4 _ _ true diff --git a/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3508298f --- /dev/null +++ b/static/data/abs/imidazole_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# 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'' (\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 7.00 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.91 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.48 _ _ false diff --git a/static/data/abs/imidazole_Th.$^h$_Litt..dat b/static/data/abs/imidazole_Th.$^h$_Litt..dat new file mode 100644 index 00000000..c8c5401a --- /dev/null +++ b/static/data/abs/imidazole_Th.$^h$_Litt..dat @@ -0,0 +1,18 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : Th.$^h$,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'' (\pi \rightarrow 3s) 5.71 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.49 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.68 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.47 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.07 _ _ false diff --git a/static/data/abs/imidazole_Th.$^i$_Litt..dat b/static/data/abs/imidazole_Th.$^i$_Litt..dat new file mode 100644 index 00000000..c3c24aea --- /dev/null +++ b/static/data/abs/imidazole_Th.$^i$_Litt..dat @@ -0,0 +1,15 @@ +# Molecule : Imidazole +# Comment : +# code : +# method : Th.$^i$,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' (\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.25 _ _ false