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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Butadiene
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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 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.33 _ _ false
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1 1 A_1 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.38 _ _ false
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1 1 A_1 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.69 _ _ false
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1 1 A_1 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.92 _ _ false
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1 1 A_1 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.76 _ _ false
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1 1 A_1 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.17 _ _ false
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1 1 A_1 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
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1 1 A_1 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.42 _ _ false
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