mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Cyclopentadienone
|
|
# Comment :
|
|
# code :
|
|
# method : CC3,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : QUEST5-1
|
|
|
|
# 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 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 91.2 0.004 false
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};double) 6.12 3.1 0.000 true
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};double) 7.10 49.9 0.131 true
|
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 73.6 0.090 true
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 98.0 _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.64 96.9 _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};double) 6.05 10.0 _ true
|