mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
25 lines
2.6 KiB
Plaintext
25 lines
2.6 KiB
Plaintext
# Molecule : Triazine
|
|
# Comment :
|
|
# code :
|
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,2
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1^\prime 1 1 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false
|
|
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false
|
|
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.79 _ _ false
|
|
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false
|
|
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false
|
|
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.33 _ _ false
|
|
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.93 _ _ false
|
|
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.77 _ _ false
|
|
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
|
|
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false
|
|
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.69 _ _ false
|
|
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false
|
|
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false
|
|
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.62 _ _ false
|