mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
15 lines
1.0 KiB
Plaintext
15 lines
1.0 KiB
Plaintext
|
# Molecule : Cyclopropene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : TBE
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||
|
|
####################### ####################### ######################################## ################# ####### ###################
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
|
||
|
|
1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pis} _ 6.68 92.8 0.001
|
||
|
|
1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pis} _ 6.78 95.1 0.071
|
||
|
|
1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pis} 4.38 4.38 98.0 _
|
||
|
|
1 1 A_1 1 3 B_1 {\mathrm{V};\sigma \rightarrow \pis} 6.45 6.45 98.9 _
|