mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-03 20:53:59 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrimidine
|
|
# Comment :
|
|
# code :
|
|
# method : SCS-CC2,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_1 (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.99 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.38 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.47 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.67 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.89 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.86 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.13 _ _ false
|