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Add water TBE/CBS

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Mickaël Véril 2020-02-17 10:09:55 +01:00
parent fe6cf76a69
commit 6d5c17b92b
1 changed files with 16 additions and 0 deletions
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static/data/abs/water_TBE_CBS.dat Normal file
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# Molecule : Water
# Comment :
# code :
# method : TBE
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 7.70 93.4 0.054 false
1 1 A_1 1 1 A_2 (\mathrm{R}; n \rightarrow 3p) 9.47 93.6 _ false
1 1 A_1 1 1 A_1 (\mathrm{R}; n \rightarrow 3s) 9.97 93.6 0.100 false
1 1 A_1 1 3 B_1 (\mathrm{R}; n \rightarrow 3s) 7.33 98.1 _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; n \rightarrow 3p) 9.30 98.0 _ false
1 1 A_1 1 3 A_1 (\mathrm{R}; n \rightarrow 3s) 9.59 98.2 _ false