mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 13:41:50 +02:00
25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
# Molecule : Triazine
|
|
# Comment :
|
|
# code :
|
|
# method : CCSD,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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) 4.92 _ _ false
|
|
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false
|
|
1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false
|
|
1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ false
|
|
1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false
|
|
1 1 A_1^\prime 1 1 E^\prime (\mathrm{R};n \rightarrow 3s) 7.45 _ _ false
|
|
1 1 A_1^\prime 2 1 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 8.13 _ _ false
|
|
1 1 A_1^\prime 2 1 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 8.14 _ _ false
|
|
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false
|
|
1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.67 _ _ false
|
|
1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false
|
|
1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false
|
|
1 1 A_1^\prime 1 3 E^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false
|
|
1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.59 _ _ false
|