mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
18 lines
1.6 KiB
Plaintext
18 lines
1.6 KiB
Plaintext
# Molecule : Ketene
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
|
|
|
# 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 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.08 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.29 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.91 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.32 _ _ false
|