PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-07-03 18:06:06 +02:00
Code Releases Activity

Add pyridazine

Browse Source
This commit is contained in:
Mickaël Véril 2020-02-05 19:58:03 +01:00
parent c61f6cd36c
commit 4337428fe4
12 changed files with 224 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
static/data/abs/pyridazine_CC3_6-31+G(d).dat Normal file
View File

@ -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

21
static/data/abs/pyridazine_CC3_aug-cc-pVDZ.dat Normal file
View File

@ -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

21
static/data/abs/pyridazine_CC3_aug-cc-pVTZ.dat Normal file
View File

@ -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

21
static/data/abs/pyridazine_CCSDT_6-31+G(d).dat Normal file
View File

@ -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

21
static/data/abs/pyridazine_CCSDT_aug-cc-pVDZ.dat Normal file
View File

@ -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

13
static/data/abs/pyridazine_Exp.$^e$_Litt..dat Normal file
View File

@ -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

20
static/data/abs/pyridazine_Exp.$^f$_Litt..dat Normal file
View File

@ -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

21
static/data/abs/pyridazine_NEVPT2_aug-cc-pVTZ.dat Normal file
View File

@ -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

16
static/data/abs/pyridazine_Th.$^a$_Litt..dat Normal file
View File

@ -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

17
static/data/abs/pyridazine_Th.$^b$_Litt..dat Normal file
View File

@ -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

16
static/data/abs/pyridazine_Th.$^c$_Litt..dat Normal file
View File

@ -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

16
static/data/abs/pyridazine_Th.$^d$_Litt..dat Normal file
View File

@ -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