mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : \ce{CCl2}
|
|
# Comment :
|
|
# code :
|
|
# method : TBE(Full),CBS
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#4,0
|
|
|
|
# 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 (\mathrm{V};\sigma \rightarrow \pi^\star) 2.57 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}) 4.41 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 1.23 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}) 4.32 _ _ false
|