mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
15 lines
1.2 KiB
Plaintext
15 lines
1.2 KiB
Plaintext
# Molecule : \ce{CH3}
|
|
# Comment :
|
|
# code :
|
|
# method : U-CC3,aug-cc-pVTZ
|
|
# geom :
|
|
# DOI : 10.1021/acs.jctc.0c00227,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 2 A_2^{\prime\prime} 1 2 A_1^\prime _ 5.86 _ _ 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
|