mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
15 lines
1.2 KiB
Plaintext
15 lines
1.2 KiB
Plaintext
# Molecule : \ce{CH3}
|
|
# Comment :
|
|
# code :
|
|
# method : RO-CC3,aug-cc-pVTZ
|
|
# 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 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.85 _ _ false
|
|
1 2 A_2^{\prime\prime} 1 2 E^\prime _ 6.97 _ _ false
|
|
1 2 A_2^{\prime\prime} 2 2 E^\prime _ 7.19 _ _ false
|
|
1 2 A_2^{\prime\prime} 2 2 A_2^{\prime\prime} _ 7.65 _ _ false
|