mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
24 lines
2.4 KiB
Plaintext
24 lines
2.4 KiB
Plaintext
# Molecule : Triazine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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^\prime 1 1 A_1^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
|
|
1 1 A_1^\prime 1 1 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.84 _ _ false
|
|
1 1 A_1^\prime 1 1 E^{\prime\prime} (n \rightarrow \pi^\star) 4.89 _ _ false
|
|
1 1 A_1^\prime 1 1 A_2^\prime (\pi \rightarrow \pi^\star) 5.80 _ _ false
|
|
1 1 A_1^\prime 2 1 A_1^\prime (\pi \rightarrow \pi^\star) 7.45 _ _ false
|
|
1 1 A_1^\prime 1 1 E^\prime (n \rightarrow 3s) 7.41 _ _ false
|
|
1 1 A_1^\prime 2 1 E^{\prime\prime} (n \rightarrow \pi^\star) 7.86 _ _ false
|
|
1 1 A_1^\prime 2 1 E^\prime (\pi \rightarrow \pi^\star) 8.13 _ _ false
|
|
1 1 A_1^\prime 1 3 A_2^{\prime\prime} (n \rightarrow \pi^\star) 4.40 _ _ false
|
|
1 1 A_1^\prime 1 3 E^{\prime\prime} (n \rightarrow \pi^\star) 4.59 _ _ false
|
|
1 1 A_1^\prime 1 3 A_1^\prime (\pi \rightarrow \pi^\star) 4.85 _ _ false
|
|
1 1 A_1^\prime 1 3 E^\prime (\pi \rightarrow \pi^\star) 5.68 _ _ false
|
|
1 1 A_1^\prime 1 3 A_2^\prime (\pi \rightarrow \pi^\star) 6.84 _ _ false
|