mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
15 lines
1.2 KiB
Plaintext
15 lines
1.2 KiB
Plaintext
# Molecule : Cyanoformaldehyde
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 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 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 3.86 _ _ false
|
|
1 1 A_1 2 1 A^{\prime\prime} (\pi \rightarrow \pi^\star) 6.51 _ _ false
|
|
1 1 A_1 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.47 _ _ false
|
|
1 1 A_1 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.03 _ _ false
|