mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 21:51:51 +02:00
Add benzene
This commit is contained in:
parent
bb140e80c4
commit
65eb9e5eda
18
static/data/abs/benzene_CC3(FC)_6-31+G(d).dat
Normal file
18
static/data/abs/benzene_CC3(FC)_6-31+G(d).dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Benzene
|
||||
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.13 _ _ false
|
||||
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.68 _ _ false
|
||||
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
|
||||
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.24 _ _ false
|
||||
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.34 _ _ false
|
||||
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
|
||||
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.95 _ _ false
|
||||
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false
|
18
static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat
Normal file
18
static/data/abs/benzene_CC3(FC)_aug-cc-pVDZ.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Benzene
|
||||
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.11 _ _ false
|
||||
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.50 _ _ false
|
||||
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.46 _ _ false
|
||||
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.02 _ _ false
|
||||
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.09 _ _ false
|
||||
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
|
||||
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.89 _ _ false
|
||||
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.86 _ _ false
|
18
static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat
Normal file
18
static/data/abs/benzene_CC3(FC)_aug-cc-pVQZ.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Benzene
|
||||
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
|
||||
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
|
||||
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.54 _ _ false
|
||||
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.10 _ _ false
|
||||
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.16 _ _ false
|
||||
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.19 _ _ false
|
||||
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.87 _ _ false
|
||||
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false
|
18
static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat
Normal file
18
static/data/abs/benzene_CC3(FC)_aug-cc-pVTZ.dat
Normal file
@ -0,0 +1,18 @@
|
||||
# Molecule : Benzene
|
||||
# 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 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
|
||||
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false
|
||||
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
|
||||
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
|
||||
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
|
||||
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
|
||||
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
|
||||
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false
|
Loading…
Reference in New Issue
Block a user