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16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
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# Molecule : Ammonia
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A_2 {\Ryd;n \rightarrow 3s} 6.59 6.66 93.5 0.086
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1 1 A_1 1 1 E {\Ryd;n \rightarrow 3p} 8.16 8.21 93.7 0.006
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1 1 A_1 1 1 A_1 {\Ryd;n \rightarrow 3p} 9.33 8.65 94.0 0.003
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1 1 A_1 1 1 A_2 {\Ryd;n \rightarrow 4s} 9.96 9.19 93.6 0.008
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1 1 A_1 1 3 A_2 {\Ryd;n \rightarrow 3s} 6.31 6.37 98.2 _
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