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23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Thiophene
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# Comment :
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# code : MOLPRO
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# method : NEVPT2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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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 2 1 A_1 (\pi \rightarrow \pi^\star) 5.84 _ _ false
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1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.10 _ _ false
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1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.20 _ _ false
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1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.19 _ _ false
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1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.40 _ _ false
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1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.71 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.25 _ _ false
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1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.39 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.13 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.84 _ _ false
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1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.98 _ _ false
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1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.14 _ _ false
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