mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Furan
|
|
# Comment :
|
|
# code : MOLPRO
|
|
# method : NEVPT2,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.28 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.20 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.77 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.71 _ _ false
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.99 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.01 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.42 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.60 _ _ false
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.08 _ _ false
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.68 _ _ false
|