From 00ee3f188b4bf8d0f4b0aae58c2780a2e26a59d6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 5 Feb 2020 17:27:31 +0100 Subject: [PATCH] Add thiophene --- static/data/abs/thiophene_CC3_6-31+G(d).dat | 22 +++++++++++++++++++ static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat | 22 +++++++++++++++++++ static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat | 22 +++++++++++++++++++ static/data/abs/thiophene_CCSDT_6-31+G(d).dat | 21 ++++++++++++++++++ .../data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat | 21 ++++++++++++++++++ .../data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat | 17 ++++++++++++++ static/data/abs/thiophene_Exp.$^p$_Litt..dat | 13 +++++++++++ static/data/abs/thiophene_Exp.$^q$_Litt..dat | 14 ++++++++++++ static/data/abs/thiophene_Exp.$^r$_Litt..dat | 14 ++++++++++++ .../data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat | 22 +++++++++++++++++++ static/data/abs/thiophene_Th.$^l$_Litt..dat | 22 +++++++++++++++++++ static/data/abs/thiophene_Th.$^m$_Litt..dat | 22 +++++++++++++++++++ static/data/abs/thiophene_Th.$^n$_Litt..dat | 18 +++++++++++++++ static/data/abs/thiophene_Th.$^o$_Litt..dat | 22 +++++++++++++++++++ 14 files changed, 272 insertions(+) create mode 100644 static/data/abs/thiophene_CC3_6-31+G(d).dat create mode 100644 static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thiophene_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thiophene_Exp.$^p$_Litt..dat create mode 100644 static/data/abs/thiophene_Exp.$^q$_Litt..dat create mode 100644 static/data/abs/thiophene_Exp.$^r$_Litt..dat create mode 100644 static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thiophene_Th.$^l$_Litt..dat create mode 100644 static/data/abs/thiophene_Th.$^m$_Litt..dat create mode 100644 static/data/abs/thiophene_Th.$^n$_Litt..dat create mode 100644 static/data/abs/thiophene_Th.$^o$_Litt..dat diff --git a/static/data/abs/thiophene_CC3_6-31+G(d).dat b/static/data/abs/thiophene_CC3_6-31+G(d).dat new file mode 100644 index 00000000..0a68666f --- /dev/null +++ b/static/data/abs/thiophene_CC3_6-31+G(d).dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# 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_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..f51dbb5b --- /dev/null +++ b/static/data/abs/thiophene_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# 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_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.07 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.42 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.41 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.01 _ _ false diff --git a/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..427af381 --- /dev/null +++ b/static/data/abs/thiophene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# 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_1 (\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.50 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.35 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.77 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.09 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_6-31+G(d).dat b/static/data/abs/thiophene_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..d6cd1ee7 --- /dev/null +++ b/static/data/abs/thiophene_CCSDT_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# 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_1 (\pi \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.24 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.46 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..d0a7aba1 --- /dev/null +++ b/static/data/abs/thiophene_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Thiophene +# 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_1 (\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.06 _ _ 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) 6.31 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.41 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.99 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.00 _ _ false diff --git a/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8d4b657a --- /dev/null +++ b/static/data/abs/thiophene_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,17 @@ +# Molecule : Thiophene +# 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_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.98 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.14 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.21 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.49 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.29 _ _ false diff --git a/static/data/abs/thiophene_Exp.$^p$_Litt..dat b/static/data/abs/thiophene_Exp.$^p$_Litt..dat new file mode 100644 index 00000000..44b52a74 --- /dev/null +++ b/static/data/abs/thiophene_Exp.$^p$_Litt..dat @@ -0,0 +1,13 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : Exp.$^p$,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_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.99 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/thiophene_Exp.$^q$_Litt..dat b/static/data/abs/thiophene_Exp.$^q$_Litt..dat new file mode 100644 index 00000000..684babda --- /dev/null +++ b/static/data/abs/thiophene_Exp.$^q$_Litt..dat @@ -0,0 +1,14 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : Exp.$^q$,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_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.74 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.62 _ _ false diff --git a/static/data/abs/thiophene_Exp.$^r$_Litt..dat b/static/data/abs/thiophene_Exp.$^r$_Litt..dat new file mode 100644 index 00000000..c1c74882 --- /dev/null +++ b/static/data/abs/thiophene_Exp.$^r$_Litt..dat @@ -0,0 +1,14 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : Exp.$^r$,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_1 (\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.47 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.60 _ _ false diff --git a/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..236c08da --- /dev/null +++ b/static/data/abs/thiophene_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# 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_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.20 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.40 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.25 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.14 _ _ false diff --git a/static/data/abs/thiophene_Th.$^l$_Litt..dat b/static/data/abs/thiophene_Th.$^l$_Litt..dat new file mode 100644 index 00000000..ad5b3d52 --- /dev/null +++ b/static/data/abs/thiophene_Th.$^l$_Litt..dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : Th.$^l$,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_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.72 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.93 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.23 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.50 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.90 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.88 _ _ false diff --git a/static/data/abs/thiophene_Th.$^m$_Litt..dat b/static/data/abs/thiophene_Th.$^m$_Litt..dat new file mode 100644 index 00000000..a188208c --- /dev/null +++ b/static/data/abs/thiophene_Th.$^m$_Litt..dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : Th.$^m$,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_1 (\pi \rightarrow \pi^\star) 5.41 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.72 _ _ 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) 5.87 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.12 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.32 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.75 _ _ false diff --git a/static/data/abs/thiophene_Th.$^n$_Litt..dat b/static/data/abs/thiophene_Th.$^n$_Litt..dat new file mode 100644 index 00000000..67b86c08 --- /dev/null +++ b/static/data/abs/thiophene_Th.$^n$_Litt..dat @@ -0,0 +1,18 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : Th.$^n$,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_1 (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.05 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.28 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.36 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.81 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.71 _ _ false diff --git a/static/data/abs/thiophene_Th.$^o$_Litt..dat b/static/data/abs/thiophene_Th.$^o$_Litt..dat new file mode 100644 index 00000000..1f1ae707 --- /dev/null +++ b/static/data/abs/thiophene_Th.$^o$_Litt..dat @@ -0,0 +1,22 @@ +# Molecule : Thiophene +# Comment : +# code : +# method : Th.$^o$,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_1 (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.97 _ _ false + 1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.23 _ _ 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) 6.33 _ _ false + 1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.68 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.97 _ _ false + 1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 7.74 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.96 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.83 _ _ false