mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyridazine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,6-31+G(d)
|
|
# 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 1 1 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.32 _ _ false
|
|
1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.86 _ _ false
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.27 _ _ false
|
|
1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.97 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.26 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.36 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false
|