mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 23:04:08 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
|
# Molecule : Formamide
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC3,aug-cc-pVDZ
|
||
|
|
# geom :
|
||
|
|
# DOI :
|
||
|
|
|
||
|
|
# 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'' (n \rightarrow \pi^\star) 5.71 _ _ false
|
||
|
|
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.65 _ _ false
|
||
|
|
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 7.63 _ _ false
|
||
|
|
1 1 A_1 1 1 A' (n \rightarrow 3p) 7.31 _ _ false
|
||
|
|
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.42 _ _ false
|
||
|
|
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.83 _ _ false
|