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16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
# Molecule : Nitrosomethane
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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} _ 1.95 93.0 0.0
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1 1 A_1 1 1 A' {\mathrm{V};n,n \rightarrow \pis,\pis} 4.72 4.69 2.5 0.0
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1 1 A_1 1 1 A' {\Ryd;n \rightarrow 3s/3p} _ 6.42 90.8 0.006
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1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pis} 1.16 1.16 98.4 _
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1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pis} 5.6 5.61 98.9 _
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