mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Cyclopropenone
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 4.34 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.65 _ _ false
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false
|
|
1 1 A_1 2 1 B_2 _ 6.67 _ _ false
|
|
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.91 _ _ false
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.00 _ _ false
|
|
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.49 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.03 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.44 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.88 _ _ false
|