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 : CFOUR
|
|
# method : CC3(FC),aug-cc-pVQZ
|
|
# geom : CC3,aug-CC-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
|
|
# 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^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
|
|
1 1 A_1 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.74 _ _ false
|
|
1 1 A_1 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.79 _ _ false
|
|
1 1 A_1 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false
|
|
1 1 A_1 1 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.23 _ _ false
|
|
1 1 A_1 1 1 E^\prime (n \rightarrow 3s) 7.39 _ _ false
|
|
1 1 A_1 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.78 _ _ false
|
|
1 1 A_1 2 1 E^\prime (\pi \rightarrow \pi^\star) 7.92 _ _ false
|
|
1 1 A_1 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.34 _ _ false
|
|
1 1 A_1 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.51 _ _ false
|
|
1 1 A_1 1 3 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.76 _ _ false
|
|
1 1 A_1 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.89 _ _ false
|
|
1 1 A_1 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.61 _ _ false
|
|
1 1 A_1 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.62 _ _ false
|