mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Formamide
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CC3,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.8b00406
|
|
|
|
# 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^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.71 _ _ false
|
|
1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.65 _ _ true
|
|
1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.63 _ _ true
|
|
1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.31 _ _ true
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.42 _ _ false
|
|
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.83 _ _ false
|