mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 13:43:56 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
|
# Molecule : Diacetylene
|
||
|
|
# 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 \Sigma_u^- _ 5.34 _ _ false
|
||
|
|
1 1 A_1 1 1 \Delta_u _ 5.60 _ _ false
|
||
|
|
1 1 A_1 1 3 \Sigma_u^+ _ 4.09 _ _ false
|
||
|
|
1 1 A_1 1 3 \Delta_u _ 4.80 _ _ false
|