mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
14 lines
979 B
Plaintext
14 lines
979 B
Plaintext
|
# Molecule : Isobutene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC3(Full),aug-cc-pVQZ
|
||
|
|
# 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 B_1 (\pi \rightarrow 3s) 6.49 _ _ false
|
||
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow 3p) 7.00 _ _ false
|
||
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.54 _ _ false
|