mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Cyclopentadiene
|
|
# Comment :
|
|
# code :
|
|
# method : CCSD(2),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,2
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 5.64 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.63 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 6.74 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.04 _ _ true
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.52 _ _ false
|