mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Formamide
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CC2,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'' (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false
|
|
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true
|
|
1 1 A_1 2 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true
|
|
1 1 A_1 3 1 A' (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true
|
|
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false
|
|
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false
|