mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 13:41:50 +02:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Ketene
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CIS(D),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#1,0
|
|
|
|
# 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{V};\pi \rightarrow \pi^\star) 4.18 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.09 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.36 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.25 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.94 _ _ false
|
|
1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.24 _ _ false
|