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18 lines
1.6 KiB
Plaintext
18 lines
1.6 KiB
Plaintext
# Molecule : Glyoxal
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# Comment :
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# code : ORCA
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# method : STEOM-CCSD,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.86 _ _ false
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1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
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1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.94 _ _ false
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1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.44 _ _ false
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1 1 A_1 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.88 _ _ false
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1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false
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1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.13 _ _ false
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