mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
|
# Molecule : Cyanoformaldehyde
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CCSD(2),aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# set : QUEST#3,2
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.97 _ _ false
|
||
|
|
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 6.85 _ _ false
|
||
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false
|
||
|
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.27 _ _ false
|