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QUESTDB_website/static/data/abs/water_SOS-CC2_aug-cc-pVTZ.dat

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2020-10-05 17:30:21 +02:00
# Molecule : Water
# Comment :
# code :
# method : SOS-CC2,aug-cc-pVTZ
# geom :
# set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 7.45 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.17 _ _ false
1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3s) 9.82 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 7.15 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 9.07 _ _ false
1 1 A_1 1 3 A_1 (\mathrm{R};n \rightarrow 3s) 9.48 _ _ false