2020-06-26 18:35:38 +02:00
|
|
|
# Molecule : Methylenecyclopropene
|
|
|
|
|
# Comment :
|
2020-09-15 15:22:02 +02:00
|
|
|
# code : Q-CHEM
|
2020-06-26 18:35:38 +02:00
|
|
|
# method : ADC(3),aug-cc-pVTZ
|
2020-09-15 10:31:34 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,1
|
2020-06-26 18:35:38 +02:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-06-26 18:35:38 +02:00
|
|
|
# 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_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.18 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 5.26 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 5.78 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false
|
