mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 10:26:06 +02:00
21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Cyclopentadiene
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,CBS
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 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 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.55 93.8 0.084 false
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.80 94.0 _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.42 94.2 0.037 false
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.47 93.8 _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.55 94.2 0.046 false
|
|
1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 78.9 0.001 true
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) \AVQZ 98.4 _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 98.6 _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.75 97.9 _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.38 97.9 _ false
|