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18 lines
1.4 KiB
Plaintext
18 lines
1.4 KiB
Plaintext
# Molecule : Diazomethane
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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 {\mathrm{V};\pi \rightarrow \pis} 3.14 3.13 90.1 _
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1 1 A_1 1 1 B_1 {\Ryd;\pi \rightarrow 3s} 5.54 5.59 93.8 0.002
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pis} 5.9 5.89 91.4 0.21
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1 1 A_1 1 3 A_2 {\mathrm{V};\pi \rightarrow \pis} _ 2.8 97.7 _
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pis} 4.05 4.05 98.6 _
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1 1 A_1 1 3 B_1 {\Ryd;\pi \rightarrow 3s} 5.35 5.4 98.0 _
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1 1 A_1 1 3 A_1 {\Ryd;\pi \rightarrow 3p} 6.82 6.72 98.5 _
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