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24 lines
2.2 KiB
Plaintext
24 lines
2.2 KiB
Plaintext
# Molecule : Formaldehyde
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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} 3.98 3.97 91.5 _
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1 1 A_1 1 1 B_2 {\Ryd;n \rightarrow 3s} 7.23 7.3 91.7 0.021
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1 1 A_1 1 1 B_2 {\Ryd;n \rightarrow 3p} 8.13 8.14 92.4 0.037
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1 1 A_1 1 1 A_1 {\Ryd;n \rightarrow 3p} 8.23 8.27 91.9 0.052
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1 1 A_1 1 1 A_2 {\Ryd;n \rightarrow 3p} 8.67 8.5 91.7 _
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1 1 A_1 1 1 B_1 {\mathrm{V};\sigma \rightarrow \pis} 9.22 9.21 90.8 0.001
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1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pis} 9.43 9.26 90.4 0.135
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1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pis} 3.58 3.58 98.1 _
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pis} 6.06 6.07 99.0 _
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1 1 A_1 1 3 B_2 {\Ryd;n \rightarrow 3s} 7.06 7.14 97.1 _
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1 1 A_1 1 3 B_2 {\Ryd;n \rightarrow 3p} 7.94 7.96 97.4 _
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1 1 A_1 1 3 A_1 {\Ryd;n \rightarrow 3p} 8.1 8.15 97.2 _
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1 1 A_1 1 3 B_1 {\Ryd;n \rightarrow 3d} 8.42 8.42 97.9 _
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