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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Benzene
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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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# article : 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_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.32 _ _ false
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1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.43 _ _ false
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1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.75 _ _ false
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1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.40 _ _ false
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1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.45 _ _ false
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1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.32 _ _ false
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1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.92 _ _ false
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1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.51 _ _ false
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