From 4337428fe4e6d043b579ea8801bec7024aa10a39 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 5 Feb 2020 19:58:03 +0100 Subject: [PATCH] Add pyridazine --- static/data/abs/pyridazine_CC3_6-31+G(d).dat | 21 +++++++++++++++++++ .../data/abs/pyridazine_CC3_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ .../data/abs/pyridazine_CC3_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ .../data/abs/pyridazine_CCSDT_6-31+G(d).dat | 21 +++++++++++++++++++ .../data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat | 21 +++++++++++++++++++ static/data/abs/pyridazine_Exp.$^e$_Litt..dat | 13 ++++++++++++ static/data/abs/pyridazine_Exp.$^f$_Litt..dat | 20 ++++++++++++++++++ .../abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat | 21 +++++++++++++++++++ static/data/abs/pyridazine_Th.$^a$_Litt..dat | 16 ++++++++++++++ static/data/abs/pyridazine_Th.$^b$_Litt..dat | 17 +++++++++++++++ static/data/abs/pyridazine_Th.$^c$_Litt..dat | 16 ++++++++++++++ static/data/abs/pyridazine_Th.$^d$_Litt..dat | 16 ++++++++++++++ 12 files changed, 224 insertions(+) create mode 100644 static/data/abs/pyridazine_CC3_6-31+G(d).dat create mode 100644 static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/pyridazine_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/pyridazine_Exp.$^e$_Litt..dat create mode 100644 static/data/abs/pyridazine_Exp.$^f$_Litt..dat create mode 100644 static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/pyridazine_Th.$^a$_Litt..dat create mode 100644 static/data/abs/pyridazine_Th.$^b$_Litt..dat create mode 100644 static/data/abs/pyridazine_Th.$^c$_Litt..dat create mode 100644 static/data/abs/pyridazine_Th.$^d$_Litt..dat diff --git a/static/data/abs/pyridazine_CC3_6-31+G(d).dat b/static/data/abs/pyridazine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..3931c020 --- /dev/null +++ b/static/data/abs/pyridazine_CC3_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.26 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..bc050138 --- /dev/null +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.79 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..67e2904a --- /dev/null +++ b/static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.37 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.17 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.83 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat b/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..7add30c7 --- /dev/null +++ b/static/data/abs/pyridazine_CCSDT_6-31+G(d).dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.95 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.86 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.27 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.97 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..fd59dadc --- /dev/null +++ b/static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.06 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false diff --git a/static/data/abs/pyridazine_Exp.$^e$_Litt..dat b/static/data/abs/pyridazine_Exp.$^e$_Litt..dat new file mode 100644 index 00000000..dc25a43e --- /dev/null +++ b/static/data/abs/pyridazine_Exp.$^e$_Litt..dat @@ -0,0 +1,13 @@ +# Molecule : Pyridazine +# 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 A_1 (\pi \rightarrow \pi^\star) 5.0 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.0 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.4 _ _ false diff --git a/static/data/abs/pyridazine_Exp.$^f$_Litt..dat b/static/data/abs/pyridazine_Exp.$^f$_Litt..dat new file mode 100644 index 00000000..618813b0 --- /dev/null +++ b/static/data/abs/pyridazine_Exp.$^f$_Litt..dat @@ -0,0 +1,20 @@ +# Molecule : Pyridazine +# 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 B_1 (n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.02 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.68 _ _ false diff --git a/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4383c5d5 --- /dev/null +++ b/static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.21 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.64 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 7.10 _ _ false + 1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.14 _ _ false + 1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/pyridazine_Th.$^a$_Litt..dat b/static/data/abs/pyridazine_Th.$^a$_Litt..dat new file mode 100644 index 00000000..c241d663 --- /dev/null +++ b/static/data/abs/pyridazine_Th.$^a$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.48 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.66 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.61 _ _ false diff --git a/static/data/abs/pyridazine_Th.$^b$_Litt..dat b/static/data/abs/pyridazine_Th.$^b$_Litt..dat new file mode 100644 index 00000000..e09a54af --- /dev/null +++ b/static/data/abs/pyridazine_Th.$^b$_Litt..dat @@ -0,0 +1,17 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.45 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.41 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.77 _ _ false diff --git a/static/data/abs/pyridazine_Th.$^c$_Litt..dat b/static/data/abs/pyridazine_Th.$^c$_Litt..dat new file mode 100644 index 00000000..a5422334 --- /dev/null +++ b/static/data/abs/pyridazine_Th.$^c$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.65 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.52 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.44 _ _ false diff --git a/static/data/abs/pyridazine_Th.$^d$_Litt..dat b/static/data/abs/pyridazine_Th.$^d$_Litt..dat new file mode 100644 index 00000000..23e3f19b --- /dev/null +++ b/static/data/abs/pyridazine_Th.$^d$_Litt..dat @@ -0,0 +1,16 @@ +# Molecule : Pyridazine +# 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_1 (n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.68 _ _ false