mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-03 20:53:59 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Methylenecyclopropene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDTQ,6-31+G(d)
|
|
# 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 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.66 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 5.98 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.17 _ _ false
|