mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 21:51:51 +02:00
21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
# Molecule : Furan
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.08 93.8 _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 93.0 0.163 false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 92.4 0.000 false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.63 93.9 0.038 false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.80 93.6 _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.23 93.5 0.007 false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 98.4 _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 98.1 _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.02 97.9 _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.59 97.9 _ false
|