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13 lines
797 B
Plaintext
13 lines
797 B
Plaintext
# Molecule : Methanimine
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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'' {\mathrm{V}; n \rightarrow \pis} 5.23 5.21 90.7 0.003
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1 1 A_1 1 3 A'' {\mathrm{V}; n \rightarrow \pis} 4.65 4.64 98.1 _
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