mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 05:43:46 +01:00
Add triazine
This commit is contained in:
parent
066eb34e1e
commit
718ac47690
24
static/data/abs/triazine_CC3(FC)_6-31+G(d).dat
Normal file
24
static/data/abs/triazine_CC3(FC)_6-31+G(d).dat
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
# Molecule : Triazine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),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
|
24
static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat
Normal file
24
static/data/abs/triazine_CC3(FC)_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
# Molecule : Triazine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),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
|
24
static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat
Normal file
24
static/data/abs/triazine_CC3(FC)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
# Molecule : Triazine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),aug-cc-pVQZ
|
||||||
|
# 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) 4.74 _ _ false
|
||||||
|
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.79 _ _ 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) 7.23 _ _ false
|
||||||
|
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.39 _ _ 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) 7.92 _ _ false
|
||||||
|
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.34 _ _ 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) 4.76 _ _ false
|
||||||
|
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.89 _ _ 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) 6.62 _ _ false
|
24
static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat
Normal file
24
static/data/abs/triazine_CC3(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,24 @@
|
|||||||
|
# Molecule : Triazine
|
||||||
|
# Comment :
|
||||||
|
# code :
|
||||||
|
# method : CC3(FC),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
|
Loading…
Reference in New Issue
Block a user