From 720948ecabd80ced2b2d41bdebd2103e44a8e827 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 6 Feb 2020 10:05:13 +0100 Subject: [PATCH] Add triazine --- static/data/abs/triazine_CC3_6-31+G(d).dat | 24 +++++++++++++++++++ static/data/abs/triazine_CC3_aug-cc-pVDZ.dat | 24 +++++++++++++++++++ static/data/abs/triazine_CC3_aug-cc-pVTZ.dat | 24 +++++++++++++++++++ static/data/abs/triazine_CCSDT_6-31+G(d).dat | 23 ++++++++++++++++++ .../data/abs/triazine_CCSDT_aug-cc-pVDZ.dat | 22 +++++++++++++++++ .../data/abs/triazine_CCSDT_aug-cc-pVTZ.dat | 18 ++++++++++++++ static/data/abs/triazine_Exp.$^e$_Litt..dat | 15 ++++++++++++ .../data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat | 24 +++++++++++++++++++ static/data/abs/triazine_Th.$^b$_Litt..dat | 17 +++++++++++++ static/data/abs/triazine_Th.$^d$_Litt..dat | 18 ++++++++++++++ static/data/abs/triazine_Th.$^g$_Litt..dat | 18 ++++++++++++++ static/data/abs/triazine_Th.$^h$_Litt..dat | 17 +++++++++++++ 12 files changed, 244 insertions(+) create mode 100644 static/data/abs/triazine_CC3_6-31+G(d).dat create mode 100644 static/data/abs/triazine_CC3_aug-cc-pVDZ.dat create mode 100644 static/data/abs/triazine_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/triazine_CCSDT_6-31+G(d).dat create mode 100644 static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat create mode 100644 static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat create mode 100644 static/data/abs/triazine_Exp.$^e$_Litt..dat create mode 100644 static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/triazine_Th.$^b$_Litt..dat create mode 100644 static/data/abs/triazine_Th.$^d$_Litt..dat create mode 100644 static/data/abs/triazine_Th.$^g$_Litt..dat create mode 100644 static/data/abs/triazine_Th.$^h$_Litt..dat diff --git a/static/data/abs/triazine_CC3_6-31+G(d).dat b/static/data/abs/triazine_CC3_6-31+G(d).dat new file mode 100644 index 00000000..4db3bea3 --- /dev/null +++ b/static/data/abs/triazine_CC3_6-31+G(d).dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# 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'' (n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.84 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.44 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.89 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.12 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.85 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat new file mode 100644 index 00000000..05dea008 --- /dev/null +++ b/static/data/abs/triazine_CC3_aug-cc-pVDZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# 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'' (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.24 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.82 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.97 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..412ffc3e --- /dev/null +++ b/static/data/abs/triazine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# 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'' (n \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.35 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.79 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.92 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.61 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.63 _ _ false diff --git a/static/data/abs/triazine_CCSDT_6-31+G(d).dat b/static/data/abs/triazine_CCSDT_6-31+G(d).dat new file mode 100644 index 00000000..f243bf7c --- /dev/null +++ b/static/data/abs/triazine_CCSDT_6-31+G(d).dat @@ -0,0 +1,23 @@ +# Molecule : Triazine +# 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'' (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.45 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.86 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.13 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.40 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.84 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat new file mode 100644 index 00000000..cc8009f8 --- /dev/null +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVDZ.dat @@ -0,0 +1,22 @@ +# Molecule : Triazine +# 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'' (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.21 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.80 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.68 _ _ false diff --git a/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat new file mode 100644 index 00000000..46f7b015 --- /dev/null +++ b/static/data/abs/triazine_CCSDT_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Triazine +# 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'' (n \rightarrow \pi^\star) 4.72 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.32 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.94 _ _ false diff --git a/static/data/abs/triazine_Exp.$^e$_Litt..dat b/static/data/abs/triazine_Exp.$^e$_Litt..dat new file mode 100644 index 00000000..fd6eeabd --- /dev/null +++ b/static/data/abs/triazine_Exp.$^e$_Litt..dat @@ -0,0 +1,15 @@ +# Molecule : Triazine +# 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_2'' (n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.76 _ _ false diff --git a/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..61e8a556 --- /dev/null +++ b/static/data/abs/triazine_NEVPT2_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Triazine +# 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'' (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.95 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.30 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.45 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.98 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.34 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.73 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.36 _ _ false diff --git a/static/data/abs/triazine_Th.$^b$_Litt..dat b/static/data/abs/triazine_Th.$^b$_Litt..dat new file mode 100644 index 00000000..7d858552 --- /dev/null +++ b/static/data/abs/triazine_Th.$^b$_Litt..dat @@ -0,0 +1,17 @@ +# Molecule : Triazine +# 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 A_1'' (n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.69 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.35 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.21 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.38 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.82 _ _ false diff --git a/static/data/abs/triazine_Th.$^d$_Litt..dat b/static/data/abs/triazine_Th.$^d$_Litt..dat new file mode 100644 index 00000000..d73a1637 --- /dev/null +++ b/static/data/abs/triazine_Th.$^d$_Litt..dat @@ -0,0 +1,18 @@ +# Molecule : Triazine +# 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_1'' (n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.54 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.56 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.36 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_1 1 1 E' (n \rightarrow 3s) 7.16 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.72 _ _ false diff --git a/static/data/abs/triazine_Th.$^g$_Litt..dat b/static/data/abs/triazine_Th.$^g$_Litt..dat new file mode 100644 index 00000000..3541f3ae --- /dev/null +++ b/static/data/abs/triazine_Th.$^g$_Litt..dat @@ -0,0 +1,18 @@ +# Molecule : Triazine +# Comment : +# code : +# method : Th.$^g$,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 A_1'' (n \rightarrow \pi^\star) 4.11 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 4.76 _ _ false diff --git a/static/data/abs/triazine_Th.$^h$_Litt..dat b/static/data/abs/triazine_Th.$^h$_Litt..dat new file mode 100644 index 00000000..f8f6549f --- /dev/null +++ b/static/data/abs/triazine_Th.$^h$_Litt..dat @@ -0,0 +1,17 @@ +# Molecule : Triazine +# 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_1'' (n \rightarrow \pi^\star) 4.70 _ _ false + 1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.18 _ _ false + 1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false + 1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.84 _ _ false