diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..6f65a5c5 --- /dev/null +++ b/static/data/abs/methanimine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# 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) 5.26 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d6468b22 --- /dev/null +++ b/static/data/abs/methanimine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# 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) 5.2 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat new file mode 100644 index 00000000..887e64b1 --- /dev/null +++ b/static/data/abs/methanimine_CCSDTQ_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# 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 A'' (n \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..29d904fd --- /dev/null +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# 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) 5.24 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e5d06750 --- /dev/null +++ b/static/data/abs/methanimine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# 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) 5.19 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.61 _ _ false diff --git a/static/data/abs/methanimine_Th.$^d$_Litt..dat b/static/data/abs/methanimine_Th.$^d$_Litt..dat new file mode 100644 index 00000000..08bcd996 --- /dev/null +++ b/static/data/abs/methanimine_Th.$^d$_Litt..dat @@ -0,0 +1,11 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : Th.$^d$,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) 5.32 _ _ false diff --git a/static/data/abs/methanimine_Th.$^e$_Litt..dat b/static/data/abs/methanimine_Th.$^e$_Litt..dat new file mode 100644 index 00000000..40126816 --- /dev/null +++ b/static/data/abs/methanimine_Th.$^e$_Litt..dat @@ -0,0 +1,11 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : Th.$^e$,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 A'' (n \rightarrow \pi^\star) 5.18 _ _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d536fc26 --- /dev/null +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVDZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : exFCI,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) 5.25 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.63 _ _ false diff --git a/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3dd9d90b --- /dev/null +++ b/static/data/abs/methanimine_exFCI_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Methanimine +# Comment : +# code : +# method : exFCI,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) 5.23 _ _ false + 1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 4.65 _ _ false