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17 lines
1.3 KiB
Plaintext
17 lines
1.3 KiB
Plaintext
# Molecule : Thioformaldehyde
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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};n \rightarrow \pis} 2.22 2.2 89.3 _
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1 1 A_1 1 1 B_2 {\Ryd;n \rightarrow 4s} 5.96 5.99 92.3 0.012
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pis} _ 6.34 90.8 0.178
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1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pis} 1.94 1.94 97.7 _
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pis} 3.43 3.44 98.9 _
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1 1 A_1 1 3 B_2 {\Ryd;n \rightarrow 4s} _ 5.76 97.6 _
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