mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
14 lines
1005 B
Plaintext
14 lines
1005 B
Plaintext
# Molecule : Isobutene
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,CBS
|
|
# 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 (\mathrm{R}; \pi \rightarrow 3s) 6.48 94.1 0.006 false
|
|
1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 7.00 94.2 0.228 false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.54 98.9 _ false
|