2020-02-09 14:04:10 +01:00
|
|
|
# Molecule : Butadiene
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-02-10 13:11:19 +01:00
|
|
|
# method : TBE,CBS
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-10 16:04:09 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-09 14:04:10 +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
|
|
|
|
|
1 1 A_1 1 1 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.21 93.3 0.664 false
|
|
|
|
|
1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.35 94.1 _ false
|
|
|
|
|
1 1 A_1 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.50 75.1 _ false
|
|
|
|
|
1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.66 94.1 0.001 false
|
|
|
|
|
1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.82 94.1 0.049 false
|
2020-03-05 14:53:51 +01:00
|
|
|
1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.54 93.8 0.055 false
|
2020-02-09 14:04:10 +01:00
|
|
|
1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.37 98.4 _ false
|
|
|
|
|
1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 98.7 _ false
|
|
|
|
|
1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 97.9 _ false
|
