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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 :
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# method : TBE(Full),CBS
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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} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 86.3 _ false
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1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.44 92.9 _ false
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1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 92.8 _ false
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1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 93.4 0.066 false
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1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.16 92.8 _ false
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1 1 A_{1g} 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 98.6 _ false
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1 1 A_{1g} 1 3 E_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 97.1 _ false
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1 1 A_{1g} 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.81 98.1 _ false
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