mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-24 03:37:49 +02:00
18 lines
1.4 KiB
Plaintext
18 lines
1.4 KiB
Plaintext
# Molecule : Diazomethane
|
|
# 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 A_2 {\mathrm{V};\pi \rightarrow \pis} 3.14 3.13 90.1 _
|
|
1 1 A_1 1 1 B_1 {\Ryd;\pi \rightarrow 3s} 5.54 5.59 93.8 0.002
|
|
1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pis} 5.9 5.89 91.4 0.21
|
|
1 1 A_1 1 3 A_2 {\mathrm{V};\pi \rightarrow \pis} _ 2.8 97.7 _
|
|
1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pis} 4.05 4.05 98.6 _
|
|
1 1 A_1 1 3 B_1 {\Ryd;\pi \rightarrow 3s} 5.35 5.4 98.0 _
|
|
1 1 A_1 1 3 A_1 {\Ryd;\pi \rightarrow 3p} 6.82 6.72 98.5 _
|