mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Butadiene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDTQ,6-31+G(d)
|
|
# 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 B_u (\pi \rightarrow \pi^\star) 6.41 _ _ false
|
|
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.54 _ _ false
|
|
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.56 _ _ false
|
|
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.87 _ _ false
|
|
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.94 _ _ false
|
|
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.98 _ _ false
|