mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Diazomethane
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : TBE(Full),CBS
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#1,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.13 90.1 _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.59 93.8 0.016 false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 91.4 0.210 false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.80 97.7 _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 98.6 _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.40 98.0 _ false
|
|
1 1 A_1 2 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.72 98.5 _ false
|