mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
16 lines
1.3 KiB
Plaintext
16 lines
1.3 KiB
Plaintext
# Molecule : Nitrosomethane
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : FCI,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.8b00406
|
|
|
|
# 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^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 1.99 _ _ false
|
|
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.81 _ _ true
|
|
1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s/3p) 6.29 _ _ false
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 1.15 _ _ false
|
|
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 5.56 _ _ false
|