mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Diacetylene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 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 \Sigma_g 1 1 \Sigma_u^- _ 5.57 _ _ false
|
|
1 1 \Sigma_g 1 1 \Delta_u _ 5.83 _ _ false
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.07 _ _ false
|
|
1 1 \Sigma_g 1 3 \Delta_u _ 4.93 _ _ false
|