2020-02-04 14:25:11 +01:00
|
|
|
# Molecule : Cyclopropenone
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-04 14:25:11 +01:00
|
|
|
# method : CC3,aug-cc-pVTZ
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-04 14:25:11 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-04 14:25:11 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2021-03-29 16:33:35 +02:00
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 87.7 0.000 false
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.57 91.0 _ false
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.32 90.8 0.003 false
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 86.5 0.047 false
|
|
|
|
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.96 91.1 0.018 false
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 7.00 91.2 0.003 false
|
|
|
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 8.28 90.8 0.320 false
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.91 96.0 _ false
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 97.9 _ false
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.37 97.5 _ false
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 98.1 _ false
|