2020-02-04 14:15:49 +01:00
|
|
|
# Molecule : Diacetylene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-03-20 10:32:24 +01:00
|
|
|
# method : experimental,CBS
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 10.1021/acs.jctc.9b01216
|
2020-02-04 14:15:49 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- _ 4.81 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 1 \Delta_u _ 5.06 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 2.7 _ _ false
|
|
|
|
|
1 1 \Sigma_g 1 3 \Delta_u _ 3.21 _ _ false
|
