diff --git a/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..0d1a2508 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC3_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.57 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.06 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.51 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..91402239 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..11d46f4c --- /dev/null +++ b/static/data/abs/cyclopentadiene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.77 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.45 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.36 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat b/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..1cd5af23 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CCSDT_6-31+G(d).dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.08 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.67 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.07 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.02 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.52 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..fcecdca5 --- /dev/null +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false diff --git a/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..26e0facc --- /dev/null +++ b/static/data/abs/cyclopentadiene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.56 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.78 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.46 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.52 _ _ false diff --git a/static/data/abs/cyclopentadiene_Exp.$^e$_Litt..dat b/static/data/abs/cyclopentadiene_Exp.$^e$_Litt..dat new file mode 100644 index 00000000..09349e0c --- /dev/null +++ b/static/data/abs/cyclopentadiene_Exp.$^e$_Litt..dat @@ -0,0 +1,14 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.26 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.68 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.7 _ _ true diff --git a/static/data/abs/cyclopentadiene_Exp.$^f$_Litt..dat b/static/data/abs/cyclopentadiene_Exp.$^f$_Litt..dat new file mode 100644 index 00000000..278038b0 --- /dev/null +++ b/static/data/abs/cyclopentadiene_Exp.$^f$_Litt..dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : Exp.$^f$,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_2 (\pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.31 _ _ false diff --git a/static/data/abs/cyclopentadiene_Exp.$^g$_Litt..dat b/static/data/abs/cyclopentadiene_Exp.$^g$_Litt..dat new file mode 100644 index 00000000..a069fab5 --- /dev/null +++ b/static/data/abs/cyclopentadiene_Exp.$^g$_Litt..dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : Exp.$^g$,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 B_2 (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.2 _ _ true diff --git a/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a3686ac9 --- /dev/null +++ b/static/data/abs/cyclopentadiene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.92 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.59 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.75 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.73 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.40 _ _ false diff --git a/static/data/abs/cyclopentadiene_Th.$^a$_Litt..dat b/static/data/abs/cyclopentadiene_Th.$^a$_Litt..dat new file mode 100644 index 00000000..5b72ca0f --- /dev/null +++ b/static/data/abs/cyclopentadiene_Th.$^a$_Litt..dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.27 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.65 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.15 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.63 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.25 _ _ false diff --git a/static/data/abs/cyclopentadiene_Th.$^b$_Litt..dat b/static/data/abs/cyclopentadiene_Th.$^b$_Litt..dat new file mode 100644 index 00000000..8bfe2c2b --- /dev/null +++ b/static/data/abs/cyclopentadiene_Th.$^b$_Litt..dat @@ -0,0 +1,20 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.54 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.58 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.22 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.76 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.18 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.56 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.19 _ _ false diff --git a/static/data/abs/cyclopentadiene_Th.$^c$_Litt..dat b/static/data/abs/cyclopentadiene_Th.$^c$_Litt..dat new file mode 100644 index 00000000..03e7cd14 --- /dev/null +++ b/static/data/abs/cyclopentadiene_Th.$^c$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# Comment : +# code : +# method : Th.$^c$,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 B_2 (\pi \rightarrow \pi^\star) 5.19 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.62 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.42 _ _ false diff --git a/static/data/abs/cyclopentadiene_Th.$^d$_Litt..dat b/static/data/abs/cyclopentadiene_Th.$^d$_Litt..dat new file mode 100644 index 00000000..30957dcb --- /dev/null +++ b/static/data/abs/cyclopentadiene_Th.$^d$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadiene +# 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 B_2 (\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.79 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.43 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.47 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.58 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.65 _ _ false